Molecule SMILES: C1CC23CC=CCC12O3
Rotational constants A, B, C (GHz): 3.01033, 1.74628, 1.35623
Dipole moment mu (Debye): 1.9048
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 995.3823
Zero-point vibrational energy (Hartree): 0.160968
Internal energy at 0 K (Hartree): -385.874061
Internal energy at 298.15 K (Hartree): -385.866874
Enthalpy at 298.15 K (Hartree): -385.86593
Free energy at 298.15 K (Hartree): -385.905284
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1902.968733184
Atomization energy at 298.15 K (kcal/mol): -1915.3463482091
Atomization enthalpy at 298.15 K (kcal/mol): -1926.015256227
Atomization free energy at 298.15 K (kcal/mol): -1773.3065485141