Molecule SMILES: COC1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.47537, 1.19705, 0.88112
Dipole moment mu (Debye): 1.0393
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1408.4368
Zero-point vibrational energy (Hartree): 0.205309
Internal energy at 0 K (Hartree): -388.255182
Internal energy at 298.15 K (Hartree): -388.245546
Enthalpy at 298.15 K (Hartree): -388.244602
Free energy at 298.15 K (Hartree): -388.290385
Heat capacity at 298.15 K (cal/mol K): 35.723
Atomization energy at 0 K (kcal/mol): -2141.440350945
Atomization energy at 298.15 K (kcal/mol): -2155.8354074051
Atomization enthalpy at 298.15 K (kcal/mol): -2168.876299443
Atomization free energy at 298.15 K (kcal/mol): -1987.5337285511