Molecule SMILES: CC(C)C1CC1C=O
Rotational constants A, B, C (GHz): 3.33287, 1.29299, 1.03723
Dipole moment mu (Debye): 3.2868
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1183.6717
Zero-point vibrational energy (Hartree): 0.175114
Internal energy at 0 K (Hartree): -349.012949
Internal energy at 298.15 K (Hartree): -349.003801
Enthalpy at 298.15 K (Hartree): -349.002857
Free energy at 298.15 K (Hartree): -349.046894
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1893.62763421
Atomization energy at 298.15 K (kcal/mol): -1905.6626293211
Atomization enthalpy at 298.15 K (kcal/mol): -1916.925160853
Atomization free energy at 298.15 K (kcal/mol): -1761.4296856711