Molecule SMILES: N=C1OC2C3NC12C=C3
Rotational constants A, B, C (GHz): 3.79133, 1.54213, 1.52051
Dipole moment mu (Debye): 2.6489
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 900.3341
Zero-point vibrational energy (Hartree): 0.113403
Internal energy at 0 K (Hartree): -416.651215
Internal energy at 298.15 K (Hartree): -416.644774
Enthalpy at 298.15 K (Hartree): -416.64383
Free energy at 298.15 K (Hartree): -416.681772
Heat capacity at 298.15 K (cal/mol K): 26.704
Atomization energy at 0 K (kcal/mol): -1466.265139796
Atomization energy at 298.15 K (kcal/mol): -1475.555410541
Atomization enthalpy at 298.15 K (kcal/mol): -1483.852334539
Atomization free energy at 298.15 K (kcal/mol): -1362.310743838