Molecule SMILES: NC1=NC(=N)OC=C1O
Rotational constants A, B, C (GHz): 3.23045, 1.45637, 1.00382
Dipole moment mu (Debye): 6.3151
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1088.661
Zero-point vibrational energy (Hartree): 0.101016
Internal energy at 0 K (Hartree): -470.036584
Internal energy at 298.15 K (Hartree): -470.028126
Enthalpy at 298.15 K (Hartree): -470.027182
Free energy at 298.15 K (Hartree): -470.070162
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1422.80763151
Atomization energy at 298.15 K (kcal/mol): -1429.94240884
Atomization enthalpy at 298.15 K (kcal/mol): -1437.646336833
Atomization free energy at 298.15 K (kcal/mol): -1326.870290536