Molecule SMILES: OC1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 3.35827, 1.70838, 1.35665
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 904.6811
Zero-point vibrational energy (Hartree): 0.104364
Internal energy at 0 K (Hartree): -382.501034
Internal energy at 298.15 K (Hartree): -382.493208
Enthalpy at 298.15 K (Hartree): -382.492264
Free energy at 298.15 K (Hartree): -382.532788
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1436.7483714541
Atomization energy at 298.15 K (kcal/mol): -1444.28098949
Atomization enthalpy at 298.15 K (kcal/mol): -1451.985544992
Atomization free energy at 298.15 K (kcal/mol): -1343.0324123401