Molecule SMILES: CC12CC(C1)(C2)C=O
Rotational constants A, B, C (GHz): 5.40943, 1.31764, 1.28653
Dipole moment mu (Debye): 2.9887
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1009.6468
Zero-point vibrational energy (Hartree): 0.153162
Internal energy at 0 K (Hartree): -347.77245
Internal energy at 298.15 K (Hartree): -347.764743
Enthalpy at 298.15 K (Hartree): -347.763799
Free energy at 298.15 K (Hartree): -347.804502
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1743.054967133
Atomization energy at 298.15 K (kcal/mol): -1754.2170972251
Atomization enthalpy at 298.15 K (kcal/mol): -1764.293636747
Atomization free energy at 298.15 K (kcal/mol): -1623.0401058291