Molecule SMILES: COC1CC1C(C)C
Rotational constants A, B, C (GHz): 2.91263, 1.42882, 1.10354
Dipole moment mu (Debye): 1.027
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1184.305
Zero-point vibrational energy (Hartree): 0.1981
Internal energy at 0 K (Hartree): -350.185769
Internal energy at 298.15 K (Hartree): -350.175999
Enthalpy at 298.15 K (Hartree): -350.175055
Free energy at 298.15 K (Hartree): -350.220221
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -2001.731119676
Atomization energy at 298.15 K (kcal/mol): -2015.152909677
Atomization enthalpy at 298.15 K (kcal/mol): -2027.601433219
Atomization free energy at 298.15 K (kcal/mol): -1856.480356428