Molecule SMILES: CC12CC1C1CC1C2=O
Rotational constants A, B, C (GHz): 2.55174, 1.83142, 1.28345
Dipole moment mu (Debye): 3.0657
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1027.354
Zero-point vibrational energy (Hartree): 0.160083
Internal energy at 0 K (Hartree): -385.894767
Internal energy at 298.15 K (Hartree): -385.886933
Enthalpy at 298.15 K (Hartree): -385.885989
Free energy at 298.15 K (Hartree): -385.926759
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1915.9619345381
Atomization energy at 298.15 K (kcal/mol): -1927.9335512401
Atomization enthalpy at 298.15 K (kcal/mol): -1938.602459258
Atomization free energy at 298.15 K (kcal/mol): -1786.7823042891