Molecule SMILES: CC12OC1CC21CN1
Rotational constants A, B, C (GHz): 3.23203, 2.13077, 1.63081
Dipole moment mu (Debye): 1.4944
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 842.1269
Zero-point vibrational energy (Hartree): 0.14156
Internal energy at 0 K (Hartree): -363.797154
Internal energy at 298.15 K (Hartree): -363.789774
Enthalpy at 298.15 K (Hartree): -363.788829
Free energy at 298.15 K (Hartree): -363.82843
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1609.952778125
Atomization energy at 298.15 K (kcal/mol): -1620.430923407
Atomization enthalpy at 298.15 K (kcal/mol): -1629.913839415
Atomization free energy at 298.15 K (kcal/mol): -1495.828343804