Molecule SMILES: CCC1CC(OC)C1C
Rotational constants A, B, C (GHz): 2.94272, 0.92405, 0.78159
Dipole moment mu (Debye): 0.9529
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1603.6139
Zero-point vibrational energy (Hartree): 0.227452
Internal energy at 0 K (Hartree): -389.481021
Internal energy at 298.15 K (Hartree): -389.470236
Enthalpy at 298.15 K (Hartree): -389.469292
Free energy at 298.15 K (Hartree): -389.517003
Heat capacity at 298.15 K (cal/mol K): 39.535
Atomization energy at 0 K (kcal/mol): -2282.813736082
Atomization energy at 298.15 K (kcal/mol): -2298.2648901891
Atomization enthalpy at 298.15 K (kcal/mol): -2312.491774237
Atomization free energy at 298.15 K (kcal/mol): -2116.024981427