Molecule SMILES: CC1CC(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.46328, 1.41589, 1.11227
Dipole moment mu (Debye): 2.8364
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1181.6726
Zero-point vibrational energy (Hartree): 0.182244
Internal energy at 0 K (Hartree): -387.118192
Internal energy at 298.15 K (Hartree): -387.109491
Enthalpy at 298.15 K (Hartree): -387.108547
Free energy at 298.15 K (Hartree): -387.151502
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -2055.8205129491
Atomization energy at 298.15 K (kcal/mol): -2069.025184836
Atomization enthalpy at 298.15 K (kcal/mol): -2080.880084864
Atomization free energy at 298.15 K (kcal/mol): -1914.09697779