Molecule SMILES: CC12C3CC3C1C2C=O
Rotational constants A, B, C (GHz): 2.27731, 1.61284, 1.22454
Dipole moment mu (Debye): 3.0494
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1095.434
Zero-point vibrational energy (Hartree): 0.157511
Internal energy at 0 K (Hartree): -385.82233
Internal energy at 298.15 K (Hartree): -385.813909
Enthalpy at 298.15 K (Hartree): -385.812965
Free energy at 298.15 K (Hartree): -385.855611
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1870.5070651051
Atomization energy at 298.15 K (kcal/mol): -1882.1103340241
Atomization enthalpy at 298.15 K (kcal/mol): -1892.779242042
Atomization free energy at 298.15 K (kcal/mol): -1742.1362939571