Molecule SMILES: O=CC12CC(C1)(C2)C=O
Rotational constants A, B, C (GHz): 5.09859, 0.91632, 0.91013
Dipole moment mu (Debye): 1.71
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1283.2614
Zero-point vibrational energy (Hartree): 0.134553
Internal energy at 0 K (Hartree): -421.791226
Internal energy at 298.15 K (Hartree): -421.78291
Enthalpy at 298.15 K (Hartree): -421.781966
Free energy at 298.15 K (Hartree): -421.82498
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1714.6557923201
Atomization energy at 298.15 K (kcal/mol): -1724.5472166871
Atomization enthalpy at 298.15 K (kcal/mol): -1734.030132695
Atomization free energy at 298.15 K (kcal/mol): -1599.6967710291