Molecule SMILES: NC1=CC(=N)N=C(N)O1
Rotational constants A, B, C (GHz): 2.08877, 1.88006, 0.99111
Dipole moment mu (Debye): 5.7461
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1122.439
Zero-point vibrational energy (Hartree): 0.115055
Internal energy at 0 K (Hartree): -450.17337
Internal energy at 298.15 K (Hartree): -450.165416
Enthalpy at 298.15 K (Hartree): -450.164472
Free energy at 298.15 K (Hartree): -450.20558
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1496.371139089
Atomization energy at 298.15 K (kcal/mol): -1504.710733699
Atomization enthalpy at 298.15 K (kcal/mol): -1513.007657697
Atomization free energy at 298.15 K (kcal/mol): -1392.83780167