Molecule SMILES: N=C1OC23CNC2C1C3
Rotational constants A, B, C (GHz): 3.20341, 1.69018, 1.50196
Dipole moment mu (Debye): 2.5715
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 923.8699
Zero-point vibrational energy (Hartree): 0.138364
Internal energy at 0 K (Hartree): -417.903197
Internal energy at 298.15 K (Hartree): -417.896638
Enthalpy at 298.15 K (Hartree): -417.895694
Free energy at 298.15 K (Hartree): -417.933815
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1624.04349272
Atomization energy at 298.15 K (kcal/mol): -1635.036822891
Atomization enthalpy at 298.15 K (kcal/mol): -1644.519738899
Atomization free energy at 298.15 K (kcal/mol): -1506.756413039