Molecule SMILES: CC1(CC1O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.97222, 1.16295, 0.97265
Dipole moment mu (Debye): 2.2443
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1228.5918
Zero-point vibrational energy (Hartree): 0.132007
Internal energy at 0 K (Hartree): -421.789596
Internal energy at 298.15 K (Hartree): -421.779824
Enthalpy at 298.15 K (Hartree): -421.77888
Free energy at 298.15 K (Hartree): -421.824387
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1713.6329526501
Atomization energy at 298.15 K (kcal/mol): -1722.6107239131
Atomization enthalpy at 298.15 K (kcal/mol): -1732.0936399211
Atomization free energy at 298.15 K (kcal/mol): -1599.324658192