Molecule SMILES: NC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 5.58581, 1.63585, 1.26734
Dipole moment mu (Debye): 4.3843
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 889.1603
Zero-point vibrational energy (Hartree): 0.096821
Internal energy at 0 K (Hartree): -394.765435
Internal energy at 298.15 K (Hartree): -394.758706
Enthalpy at 298.15 K (Hartree): -394.757762
Free energy at 298.15 K (Hartree): -394.79626
Heat capacity at 298.15 K (cal/mol K): 25.707
Atomization energy at 0 K (kcal/mol): -1293.18309738
Atomization energy at 298.15 K (kcal/mol): -1300.514285027
Atomization enthalpy at 298.15 K (kcal/mol): -1307.625844524
Atomization free energy at 298.15 K (kcal/mol): -1204.901366206