Molecule SMILES: CC1OCC2CCC12C
Rotational constants A, B, C (GHz): 2.07427, 1.7746, 1.35854
Dipole moment mu (Debye): 1.3516
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1108.3783
Zero-point vibrational energy (Hartree): 0.206533
Internal energy at 0 K (Hartree): -388.29996
Internal energy at 298.15 K (Hartree): -388.291068
Enthalpy at 298.15 K (Hartree): -388.290123
Free energy at 298.15 K (Hartree): -388.333146
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -2169.538948947
Atomization energy at 298.15 K (kcal/mol): -2184.400872103
Atomization enthalpy at 298.15 K (kcal/mol): -2197.441136632
Atomization free energy at 298.15 K (kcal/mol): -2014.3666409