Molecule SMILES: COC1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.17989, 1.2411, 1.07806
Dipole moment mu (Debye): 1.0233
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1238.2096
Zero-point vibrational energy (Hartree): 0.208276
Internal energy at 0 K (Hartree): -388.282511
Internal energy at 298.15 K (Hartree): -388.274143
Enthalpy at 298.15 K (Hartree): -388.273199
Free energy at 298.15 K (Hartree): -388.3154
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -2158.589544406
Atomization energy at 298.15 K (kcal/mol): -2173.7802822781
Atomization enthalpy at 298.15 K (kcal/mol): -2186.821174316
Atomization free energy at 298.15 K (kcal/mol): -2003.230866186