Molecule SMILES: CC12CC1C=CC(=O)C2
Rotational constants A, B, C (GHz): 2.80178, 1.47401, 1.12897
Dipole moment mu (Debye): 3.7702
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1120.9196
Zero-point vibrational energy (Hartree): 0.160084
Internal energy at 0 K (Hartree): -385.923125
Internal energy at 298.15 K (Hartree): -385.915122
Enthalpy at 298.15 K (Hartree): -385.914178
Free energy at 298.15 K (Hartree): -385.955403
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1933.7568347601
Atomization energy at 298.15 K (kcal/mol): -1945.6224024411
Atomization enthalpy at 298.15 K (kcal/mol): -1956.291310459
Atomization free energy at 298.15 K (kcal/mol): -1804.7566720851