Molecule SMILES: NC1=NOC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.18563, 1.43592, 0.99075
Dipole moment mu (Debye): 4.8011
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1102.2746
Zero-point vibrational energy (Hartree): 0.101383
Internal energy at 0 K (Hartree): -469.991518
Internal energy at 298.15 K (Hartree): -469.983713
Enthalpy at 298.15 K (Hartree): -469.982769
Free energy at 298.15 K (Hartree): -470.023662
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1394.528310916
Atomization energy at 298.15 K (kcal/mol): -1402.072851623
Atomization enthalpy at 298.15 K (kcal/mol): -1409.776779616
Atomization free energy at 298.15 K (kcal/mol): -1297.691122036