Molecule SMILES: COC12CC1C1CC21C
Rotational constants A, B, C (GHz): 2.73656, 1.53538, 1.15476
Dipole moment mu (Debye): 0.9048
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1144.034
Zero-point vibrational energy (Hartree): 0.180894
Internal energy at 0 K (Hartree): -387.006975
Internal energy at 298.15 K (Hartree): -386.99803
Enthalpy at 298.15 K (Hartree): -386.997086
Free energy at 298.15 K (Hartree): -387.040306
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1986.0308444961
Atomization energy at 298.15 K (kcal/mol): -1999.0824041871
Atomization enthalpy at 298.15 K (kcal/mol): -2010.937304215
Atomization free energy at 298.15 K (kcal/mol): -1844.3204870261