Molecule SMILES: N=C1OCC=C2CNC12
Rotational constants A, B, C (GHz): 2.47363, 1.90671, 1.13862
Dipole moment mu (Debye): 3.7024
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1042.8121
Zero-point vibrational energy (Hartree): 0.138051
Internal energy at 0 K (Hartree): -417.980237
Internal energy at 298.15 K (Hartree): -417.972767
Enthalpy at 298.15 K (Hartree): -417.971823
Free energy at 298.15 K (Hartree): -418.012457
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1672.38678608
Atomization energy at 298.15 K (kcal/mol): -1682.808455552
Atomization enthalpy at 298.15 K (kcal/mol): -1692.29137156
Atomization free energy at 298.15 K (kcal/mol): -1556.104975817