Molecule SMILES: OC1=NOC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.17263, 1.50031, 1.01861
Dipole moment mu (Debye): 2.6946
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1058.6408
Zero-point vibrational energy (Hartree): 0.090378
Internal energy at 0 K (Hartree): -486.053175
Internal energy at 298.15 K (Hartree): -486.045667
Enthalpy at 298.15 K (Hartree): -486.044723
Free energy at 298.15 K (Hartree): -486.085572
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1284.614461985
Atomization energy at 298.15 K (kcal/mol): -1291.456192612
Atomization enthalpy at 298.15 K (kcal/mol): -1298.5671246
Atomization free energy at 298.15 K (kcal/mol): -1194.313406849