Molecule SMILES: N=C1NN=CC=C1C=O
Rotational constants A, B, C (GHz): 2.80098, 1.53229, 0.99046
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1319
Electronic spatial extent r2 (Bohr^2): 1095.6562
Zero-point vibrational energy (Hartree): 0.102898
Internal energy at 0 K (Hartree): -432.886922
Internal energy at 298.15 K (Hartree): -432.879549
Enthalpy at 298.15 K (Hartree): -432.878605
Free energy at 298.15 K (Hartree): -432.919125
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1465.569232315
Atomization energy at 298.15 K (kcal/mol): -1473.385484419
Atomization enthalpy at 298.15 K (kcal/mol): -1481.089412412
Atomization free energy at 298.15 K (kcal/mol): -1369.025090138