Molecule SMILES: N=C1NC=NC1C=O
Rotational constants A, B, C (GHz): 3.06151, 2.27382, 1.53193
Dipole moment mu (Debye): 4.2097
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 800.1441
Zero-point vibrational energy (Hartree): 0.09603
Internal energy at 0 K (Hartree): -394.80135
Internal energy at 298.15 K (Hartree): -394.794237
Enthalpy at 298.15 K (Hartree): -394.793293
Free energy at 298.15 K (Hartree): -394.833352
Heat capacity at 298.15 K (cal/mol K): 25.13
Atomization energy at 0 K (kcal/mol): -1315.720083115
Atomization energy at 298.15 K (kcal/mol): -1322.810307306
Atomization enthalpy at 298.15 K (kcal/mol): -1329.921866803
Atomization free energy at 298.15 K (kcal/mol): -1228.176930034