Molecule SMILES: OC1CC(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.88591, 1.60427, 1.10058
Dipole moment mu (Debye): 3.8768
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1145.293
Zero-point vibrational energy (Hartree): 0.133129
Internal energy at 0 K (Hartree): -421.779133
Internal energy at 298.15 K (Hartree): -421.769935
Enthalpy at 298.15 K (Hartree): -421.768991
Free energy at 298.15 K (Hartree): -421.813469
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1707.0673259831
Atomization energy at 298.15 K (kcal/mol): -1716.4052874121
Atomization enthalpy at 298.15 K (kcal/mol): -1725.88820342
Atomization free energy at 298.15 K (kcal/mol): -1592.47351493