Molecule SMILES: OC(C=O)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.82677, 1.07098, 0.97136
Dipole moment mu (Debye): 3.4807
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1195.7049
Zero-point vibrational energy (Hartree): 0.113404
Internal energy at 0 K (Hartree): -453.968827
Internal energy at 298.15 K (Hartree): -453.960881
Enthalpy at 298.15 K (Hartree): -453.959937
Free energy at 298.15 K (Hartree): -454.002421
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1528.893675541
Atomization energy at 298.15 K (kcal/mol): -1537.238917732
Atomization enthalpy at 298.15 K (kcal/mol): -1545.5358417301
Atomization free energy at 298.15 K (kcal/mol): -1426.5890007441