Molecule SMILES: OC1CC(=O)C=C1C#C
Rotational constants A, B, C (GHz): 3.0349, 1.24085, 0.91312
Dipole moment mu (Debye): 4.1206
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1204.1991
Zero-point vibrational energy (Hartree): 0.111203
Internal energy at 0 K (Hartree): -420.628652
Internal energy at 298.15 K (Hartree): -420.620276
Enthalpy at 298.15 K (Hartree): -420.619332
Free energy at 298.15 K (Hartree): -420.661961
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1612.981764068
Atomization energy at 298.15 K (kcal/mol): -1621.058432407
Atomization enthalpy at 298.15 K (kcal/mol): -1629.355356405
Atomization free energy at 298.15 K (kcal/mol): -1511.1144630441