Molecule SMILES: CC1CC2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.39146, 1.6326, 1.18587
Dipole moment mu (Debye): 2.8197
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1135.4167
Zero-point vibrational energy (Hartree): 0.182418
Internal energy at 0 K (Hartree): -387.125204
Internal energy at 298.15 K (Hartree): -387.11614
Enthalpy at 298.15 K (Hartree): -387.115196
Free energy at 298.15 K (Hartree): -387.158805
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -2060.2206060571
Atomization energy at 298.15 K (kcal/mol): -2073.1974921771
Atomization enthalpy at 298.15 K (kcal/mol): -2085.052392205
Atomization free energy at 298.15 K (kcal/mol): -1918.679676017