Molecule SMILES: COC1CC2CC2C1C
Rotational constants A, B, C (GHz): 2.22361, 1.56153, 1.17983
Dipole moment mu (Debye): 1.1537
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1187.1374
Zero-point vibrational energy (Hartree): 0.206483
Internal energy at 0 K (Hartree): -388.286592
Internal energy at 298.15 K (Hartree): -388.277494
Enthalpy at 298.15 K (Hartree): -388.27655
Free energy at 298.15 K (Hartree): -388.320064
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2161.150408635
Atomization energy at 298.15 K (kcal/mol): -2175.883064937
Atomization enthalpy at 298.15 K (kcal/mol): -2188.923956975
Atomization free energy at 298.15 K (kcal/mol): -2006.1575681621