Molecule SMILES: OC(C=O)C1=CN=NO1
Rotational constants A, B, C (GHz): 4.06193, 1.05518, 1.00455
Dipole moment mu (Debye): 3.6857
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1149.1985
Zero-point vibrational energy (Hartree): 0.087467
Internal energy at 0 K (Hartree): -489.854925
Internal energy at 298.15 K (Hartree): -489.84709
Enthalpy at 298.15 K (Hartree): -489.846146
Free energy at 298.15 K (Hartree): -489.888495
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1321.085912574
Atomization energy at 298.15 K (kcal/mol): -1327.723075267
Atomization enthalpy at 298.15 K (kcal/mol): -1334.834007255
Atomization free energy at 298.15 K (kcal/mol): -1231.881115661