Molecule SMILES: O=CC12CC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.21724, 1.5789, 1.14437
Dipole moment mu (Debye): 3.6024
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1097.054
Zero-point vibrational energy (Hartree): 0.134473
Internal energy at 0 K (Hartree): -421.825584
Internal energy at 298.15 K (Hartree): -421.817162
Enthalpy at 298.15 K (Hartree): -421.816218
Free energy at 298.15 K (Hartree): -421.858894
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1736.2157465421
Atomization energy at 298.15 K (kcal/mol): -1746.0406549551
Atomization enthalpy at 298.15 K (kcal/mol): -1755.523570963
Atomization free energy at 298.15 K (kcal/mol): -1620.9781112551