Molecule SMILES: OC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.30046, 1.26532, 0.83833
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 49.63
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1213.9899
Zero-point vibrational energy (Hartree): 0.054717
Internal energy at 0 K (Hartree): -450.681937
Internal energy at 298.15 K (Hartree): -450.672081
Enthalpy at 298.15 K (Hartree): -450.671137
Free energy at 298.15 K (Hartree): -450.722618
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1116.7250565441
Atomization energy at 298.15 K (kcal/mol): -1119.427737807
Atomization enthalpy at 298.15 K (kcal/mol): -1124.7603092891
Atomization free energy at 298.15 K (kcal/mol): -1054.4805563071