Molecule SMILES: NC1=NON=C1C1CN1
Rotational constants A, B, C (GHz): 3.13317, 1.32704, 0.99735
Dipole moment mu (Debye): 4.1417
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1139.3051
Zero-point vibrational energy (Hartree): 0.114259
Internal energy at 0 K (Hartree): -450.055724
Internal energy at 298.15 K (Hartree): -450.048008
Enthalpy at 298.15 K (Hartree): -450.047063
Free energy at 298.15 K (Hartree): -450.088654
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1422.547215275
Atomization energy at 298.15 K (kcal/mol): -1431.036157027
Atomization enthalpy at 298.15 K (kcal/mol): -1439.332453516
Atomization free energy at 298.15 K (kcal/mol): -1319.465684336