Molecule SMILES: CC1CN1C1CC2OC12
Rotational constants A, B, C (GHz): 3.33304, 1.2165, 1.1494
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1167.1779
Zero-point vibrational energy (Hartree): 0.170314
Internal energy at 0 K (Hartree): -403.070566
Internal energy at 298.15 K (Hartree): -403.062154
Enthalpy at 298.15 K (Hartree): -403.06121
Free energy at 298.15 K (Hartree): -403.103949
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1877.330597971
Atomization energy at 298.15 K (kcal/mol): -1889.8274397061
Atomization enthalpy at 298.15 K (kcal/mol): -1901.089343729
Atomization free energy at 298.15 K (kcal/mol): -1742.030244936