Molecule SMILES: OC(C=O)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.94583, 1.09875, 1.02881
Dipole moment mu (Debye): 2.3519
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1129.7189
Zero-point vibrational energy (Hartree): 0.088556
Internal energy at 0 K (Hartree): -489.878429
Internal energy at 298.15 K (Hartree): -489.870742
Enthalpy at 298.15 K (Hartree): -489.869798
Free energy at 298.15 K (Hartree): -489.912207
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1335.8348841101
Atomization energy at 298.15 K (kcal/mol): -1342.564918135
Atomization enthalpy at 298.15 K (kcal/mol): -1349.675850123
Atomization free energy at 298.15 K (kcal/mol): -1246.760609069