Molecule SMILES: CC1C2C3C2C1C3C=O
Rotational constants A, B, C (GHz): 3.20564, 1.26758, 1.07063
Dipole moment mu (Debye): 3.3451
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1167.2541
Zero-point vibrational energy (Hartree): 0.159163
Internal energy at 0 K (Hartree): -385.849316
Internal energy at 298.15 K (Hartree): -385.841385
Enthalpy at 298.15 K (Hartree): -385.840441
Free energy at 298.15 K (Hartree): -385.881905
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1887.4410229791
Atomization energy at 298.15 K (kcal/mol): -1899.3517713081
Atomization enthalpy at 298.15 K (kcal/mol): -1910.020679326
Atomization free energy at 298.15 K (kcal/mol): -1758.6360156031