Molecule SMILES: CC12C3C4C3C1C4C2=O
Rotational constants A, B, C (GHz): 2.76832, 2.04128, 1.48803
Dipole moment mu (Debye): 3.0356
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 907.044
Zero-point vibrational energy (Hartree): 0.136367
Internal energy at 0 K (Hartree): -384.635468
Internal energy at 298.15 K (Hartree): -384.628476
Enthalpy at 298.15 K (Hartree): -384.627532
Free energy at 298.15 K (Hartree): -384.666644
Heat capacity at 298.15 K (cal/mol K): 28.179
Atomization energy at 0 K (kcal/mol): -1753.5920982611
Atomization energy at 298.15 K (kcal/mol): -1764.3149720531
Atomization enthalpy at 298.15 K (kcal/mol): -1773.797888061
Atomization free energy at 298.15 K (kcal/mol): -1637.2713824401