Molecule SMILES: OC1=CNN=C1OC=N
Rotational constants A, B, C (GHz): 3.37205, 1.16985, 0.87358
Dipole moment mu (Debye): 3.3156
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1232.1947
Zero-point vibrational energy (Hartree): 0.101661
Internal energy at 0 K (Hartree): -470.007131
Internal energy at 298.15 K (Hartree): -469.998875
Enthalpy at 298.15 K (Hartree): -469.997931
Free energy at 298.15 K (Hartree): -470.040809
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1404.325608933
Atomization energy at 298.15 K (kcal/mol): -1411.587143081
Atomization enthalpy at 298.15 K (kcal/mol): -1419.291071074
Atomization free energy at 298.15 K (kcal/mol): -1308.451018859