Molecule SMILES: NC1=C(O)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.38415, 1.91836, 1.06418
Dipole moment mu (Debye): 3.1806
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1034.9483
Zero-point vibrational energy (Hartree): 0.101849
Internal energy at 0 K (Hartree): -469.996226
Internal energy at 298.15 K (Hartree): -469.988558
Enthalpy at 298.15 K (Hartree): -469.987614
Free energy at 298.15 K (Hartree): -470.028132
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1397.482623288
Atomization energy at 298.15 K (kcal/mol): -1405.113132728
Atomization enthalpy at 298.15 K (kcal/mol): -1412.817060721
Atomization free energy at 298.15 K (kcal/mol): -1300.496087266