Molecule SMILES: CC1C2C3CC1C23C=O
Rotational constants A, B, C (GHz): 3.42961, 1.21966, 1.14972
Dipole moment mu (Debye): 3.4009
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1150.9845
Zero-point vibrational energy (Hartree): 0.159532
Internal energy at 0 K (Hartree): -385.859243
Internal energy at 298.15 K (Hartree): -385.851265
Enthalpy at 298.15 K (Hartree): -385.850321
Free energy at 298.15 K (Hartree): -385.891856
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1893.6703048221
Atomization energy at 298.15 K (kcal/mol): -1905.5515602281
Atomization enthalpy at 298.15 K (kcal/mol): -1916.220468246
Atomization free energy at 298.15 K (kcal/mol): -1764.8803576621