Molecule SMILES: N=C1OC2CNC1C=C2
Rotational constants A, B, C (GHz): 2.67938, 1.79481, 1.7636
Dipole moment mu (Debye): 3.9614
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 888.8187
Zero-point vibrational energy (Hartree): 0.140242
Internal energy at 0 K (Hartree): -418.013
Internal energy at 298.15 K (Hartree): -418.00638
Enthalpy at 298.15 K (Hartree): -418.005436
Free energy at 298.15 K (Hartree): -418.043736
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1692.945863447
Atomization energy at 298.15 K (kcal/mol): -1703.900915569
Atomization enthalpy at 298.15 K (kcal/mol): -1713.383831577
Atomization free energy at 298.15 K (kcal/mol): -1575.732829828