Molecule SMILES: CC1(C#C)C(O)CC1=O
Rotational constants A, B, C (GHz): 1.92367, 1.63234, 1.19123
Dipole moment mu (Debye): 3.1624
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1110.0433
Zero-point vibrational energy (Hartree): 0.131878
Internal energy at 0 K (Hartree): -421.794899
Internal energy at 298.15 K (Hartree): -421.785251
Enthalpy at 298.15 K (Hartree): -421.784307
Free energy at 298.15 K (Hartree): -421.829244
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -1716.9606328771
Atomization energy at 298.15 K (kcal/mol): -1726.0162152561
Atomization enthalpy at 298.15 K (kcal/mol): -1735.4991312641
Atomization free energy at 298.15 K (kcal/mol): -1602.3724694051