Molecule SMILES: O=C1C2C3C2C1C3C#C
Rotational constants A, B, C (GHz): 4.42128, 1.22347, 1.08679
Dipole moment mu (Debye): 3.1167
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1080.7283
Zero-point vibrational energy (Hartree): 0.111978
Internal energy at 0 K (Hartree): -383.419348
Internal energy at 298.15 K (Hartree): -383.412136
Enthalpy at 298.15 K (Hartree): -383.411191
Free energy at 298.15 K (Hartree): -383.451021
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1618.3174730951
Atomization energy at 298.15 K (kcal/mol): -1627.1251894191
Atomization enthalpy at 298.15 K (kcal/mol): -1635.421485908
Atomization free energy at 298.15 K (kcal/mol): -1515.679591019