Molecule SMILES: OC1(CC=CC1)C=O
Rotational constants A, B, C (GHz): 3.81693, 1.58298, 1.5701
Dipole moment mu (Debye): 2.3298
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 881.9387
Zero-point vibrational energy (Hartree): 0.12985
Internal energy at 0 K (Hartree): -383.761467
Internal energy at 298.15 K (Hartree): -383.753992
Enthalpy at 298.15 K (Hartree): -383.753048
Free energy at 298.15 K (Hartree): -383.793575
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1599.829802937
Atomization energy at 298.15 K (kcal/mol): -1609.3597821201
Atomization enthalpy at 298.15 K (kcal/mol): -1618.250329632
Atomization free energy at 298.15 K (kcal/mol): -1492.965020237