Molecule SMILES: CCC1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.67188, 1.20002, 1.09898
Dipole moment mu (Debye): 3.2211
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1243.031
Zero-point vibrational energy (Hartree): 0.183408
Internal energy at 0 K (Hartree): -387.118247
Internal energy at 298.15 K (Hartree): -387.109511
Enthalpy at 298.15 K (Hartree): -387.108567
Free energy at 298.15 K (Hartree): -387.152089
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -2055.8550259441
Atomization energy at 298.15 K (kcal/mol): -2069.0377350161
Atomization enthalpy at 298.15 K (kcal/mol): -2080.892635044
Atomization free energy at 298.15 K (kcal/mol): -1914.4653255731