Molecule SMILES: N=C1NC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.03599, 1.13013, 0.94293
Dipole moment mu (Debye): 2.4902
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1213.8778
Zero-point vibrational energy (Hartree): 0.125911
Internal energy at 0 K (Hartree): -434.061285
Internal energy at 298.15 K (Hartree): -434.0533
Enthalpy at 298.15 K (Hartree): -434.052355
Free energy at 298.15 K (Hartree): -434.094356
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1574.640964168
Atomization energy at 298.15 K (kcal/mol): -1583.850286252
Atomization enthalpy at 298.15 K (kcal/mol): -1592.739578746
Atomization free energy at 298.15 K (kcal/mol): -1465.270538031