Molecule SMILES: N=C1NC=NN1C=O
Rotational constants A, B, C (GHz): 3.73829, 2.06559, 1.33045
Dipole moment mu (Debye): 6.4929
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 831.051
Zero-point vibrational energy (Hartree): 0.085364
Internal energy at 0 K (Hartree): -410.864528
Internal energy at 298.15 K (Hartree): -410.857836
Enthalpy at 298.15 K (Hartree): -410.856892
Free energy at 298.15 K (Hartree): -410.895533
Heat capacity at 298.15 K (cal/mol K): 24.182
Atomization energy at 0 K (kcal/mol): -1206.760675373
Atomization energy at 298.15 K (kcal/mol): -1213.2259006
Atomization enthalpy at 298.15 K (kcal/mol): -1219.744464092
Atomization free energy at 298.15 K (kcal/mol): -1124.969269786