Molecule SMILES: CC12CC(C1)C2(C)C=O
Rotational constants A, B, C (GHz): 2.26721, 1.4819, 1.40901
Dipole moment mu (Debye): 2.7133
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1098.6749
Zero-point vibrational energy (Hartree): 0.18081
Internal energy at 0 K (Hartree): -387.054091
Internal energy at 298.15 K (Hartree): -387.044921
Enthalpy at 298.15 K (Hartree): -387.043977
Free energy at 298.15 K (Hartree): -387.0877
Heat capacity at 298.15 K (cal/mol K): 34.95
Atomization energy at 0 K (kcal/mol): -2015.5965585401
Atomization energy at 298.15 K (kcal/mol): -2028.5069287061
Atomization enthalpy at 298.15 K (kcal/mol): -2040.361828734
Atomization free energy at 298.15 K (kcal/mol): -1874.0606485721