Molecule SMILES: N=COC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.15841, 1.21139, 0.97502
Dipole moment mu (Debye): 4.4929
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1181.4196
Zero-point vibrational energy (Hartree): 0.111679
Internal energy at 0 K (Hartree): -453.891461
Internal energy at 298.15 K (Hartree): -453.883309
Enthalpy at 298.15 K (Hartree): -453.882365
Free energy at 298.15 K (Hartree): -453.925351
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1480.345814247
Atomization energy at 298.15 K (kcal/mol): -1488.561789584
Atomization enthalpy at 298.15 K (kcal/mol): -1496.858713582
Atomization free energy at 298.15 K (kcal/mol): -1378.226882114