Molecule SMILES: CCC12CC1C=CC2=O
Rotational constants A, B, C (GHz): 2.67642, 1.59305, 1.14971
Dipole moment mu (Debye): 3.3443
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1106.1507
Zero-point vibrational energy (Hartree): 0.159794
Internal energy at 0 K (Hartree): -385.918216
Internal energy at 298.15 K (Hartree): -385.909962
Enthalpy at 298.15 K (Hartree): -385.909018
Free energy at 298.15 K (Hartree): -385.950934
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1930.676393079
Atomization energy at 298.15 K (kcal/mol): -1942.3844560011
Atomization enthalpy at 298.15 K (kcal/mol): -1953.053364019
Atomization free energy at 298.15 K (kcal/mol): -1801.9523343641