Molecule SMILES: CC1N=C2OCC3C1N23
Rotational constants A, B, C (GHz): 3.29808, 1.67101, 1.49549
Dipole moment mu (Debye): 3.3784
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 933.9954
Zero-point vibrational energy (Hartree): 0.138024
Internal energy at 0 K (Hartree): -417.943922
Internal energy at 298.15 K (Hartree): -417.93711
Enthalpy at 298.15 K (Hartree): -417.936166
Free energy at 298.15 K (Hartree): -417.974968
Heat capacity at 298.15 K (cal/mol K): 27.253
Atomization energy at 0 K (kcal/mol): -1649.598796745
Atomization energy at 298.15 K (kcal/mol): -1660.433367139
Atomization enthalpy at 298.15 K (kcal/mol): -1669.916283147
Atomization free energy at 298.15 K (kcal/mol): -1532.580290916