Molecule SMILES: O=CNC1C2C3CN2C13
Rotational constants A, B, C (GHz): 6.01436, 0.94566, 0.9062
Dipole moment mu (Debye): 4.7402
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1279.4901
Zero-point vibrational energy (Hartree): 0.136904
Internal energy at 0 K (Hartree): -417.923576
Internal energy at 298.15 K (Hartree): -417.916114
Enthalpy at 298.15 K (Hartree): -417.91517
Free energy at 298.15 K (Hartree): -417.956626
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1636.8314986311
Atomization energy at 298.15 K (kcal/mol): -1647.258188175
Atomization enthalpy at 298.15 K (kcal/mol): -1656.741104183
Atomization free energy at 298.15 K (kcal/mol): -1521.0705208381