Molecule SMILES: N=C1OCC2NC1C=C2
Rotational constants A, B, C (GHz): 2.85446, 1.85457, 1.511
Dipole moment mu (Debye): 2.953
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 912.4649
Zero-point vibrational energy (Hartree): 0.139931
Internal energy at 0 K (Hartree): -418.006984
Internal energy at 298.15 K (Hartree): -418.000222
Enthalpy at 298.15 K (Hartree): -417.999278
Free energy at 298.15 K (Hartree): -418.038088
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1689.170769303
Atomization energy at 298.15 K (kcal/mol): -1700.036715147
Atomization enthalpy at 298.15 K (kcal/mol): -1709.519631155
Atomization free energy at 298.15 K (kcal/mol): -1572.188658996