Molecule SMILES: CC12CC1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.8372, 1.47384, 1.17433
Dipole moment mu (Debye): 3.0779
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1118.4688
Zero-point vibrational energy (Hartree): 0.158382
Internal energy at 0 K (Hartree): -385.875761
Internal energy at 298.15 K (Hartree): -385.867204
Enthalpy at 298.15 K (Hartree): -385.86626
Free energy at 298.15 K (Hartree): -385.908758
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -1904.0354984841
Atomization energy at 298.15 K (kcal/mol): -1915.5534261791
Atomization enthalpy at 298.15 K (kcal/mol): -1926.222334197
Atomization free energy at 298.15 K (kcal/mol): -1775.4865147801