Molecule SMILES: CC1C2CC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.66413, 1.44861, 1.22701
Dipole moment mu (Debye): 3.0094
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1123.3114
Zero-point vibrational energy (Hartree): 0.183656
Internal energy at 0 K (Hartree): -387.101534
Internal energy at 298.15 K (Hartree): -387.093177
Enthalpy at 298.15 K (Hartree): -387.092233
Free energy at 298.15 K (Hartree): -387.133989
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -2045.3674680271
Atomization energy at 298.15 K (kcal/mol): -2058.7880030101
Atomization enthalpy at 298.15 K (kcal/mol): -2070.642903038
Atomization free energy at 298.15 K (kcal/mol): -1903.1074126731