Molecule SMILES: CC1OC1CC1CN1C
Rotational constants A, B, C (GHz): 3.81306, 0.78552, 0.75461
Dipole moment mu (Debye): 2.7346
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1628.3638
Zero-point vibrational energy (Hartree): 0.192422
Internal energy at 0 K (Hartree): -404.295979
Internal energy at 298.15 K (Hartree): -404.286075
Enthalpy at 298.15 K (Hartree): -404.285131
Free energy at 298.15 K (Hartree): -404.331565
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -2018.4366642741
Atomization energy at 298.15 K (kcal/mol): -2031.774368069
Atomization enthalpy at 298.15 K (kcal/mol): -2044.222264102
Atomization free energy at 298.15 K (kcal/mol): -1871.147751794