Molecule SMILES: COC1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.65714, 0.76098, 0.73144
Dipole moment mu (Debye): 1.0347
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1692.4209
Zero-point vibrational energy (Hartree): 0.204686
Internal energy at 0 K (Hartree): -388.249434
Internal energy at 298.15 K (Hartree): -388.2395
Enthalpy at 298.15 K (Hartree): -388.238556
Free energy at 298.15 K (Hartree): -388.28528
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -2137.8334292131
Atomization energy at 298.15 K (kcal/mol): -2152.0414879911
Atomization enthalpy at 298.15 K (kcal/mol): -2165.082380029
Atomization free energy at 298.15 K (kcal/mol): -1984.330295106