Molecule SMILES: CC1=CC(=N)NN=C1O
Rotational constants A, B, C (GHz): 3.06738, 1.41055, 0.97199
Dipole moment mu (Debye): 2.6042
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1158.8715
Zero-point vibrational energy (Hartree): 0.12571
Internal energy at 0 K (Hartree): -434.093105
Internal energy at 298.15 K (Hartree): -434.085006
Enthalpy at 298.15 K (Hartree): -434.084062
Free energy at 298.15 K (Hartree): -434.125563
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1594.608300548
Atomization energy at 298.15 K (kcal/mol): -1603.746086606
Atomization enthalpy at 298.15 K (kcal/mol): -1612.6360066091
Atomization free energy at 298.15 K (kcal/mol): -1484.8532113941