Molecule SMILES: c1c(noc1NC=N)O
Rotational constants A, B, C (GHz): 5.8377, 0.95691, 0.82214
Dipole moment mu (Debye): 4.3519
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1299.2607
Zero-point vibrational energy (Hartree): 0.101742
Internal energy at 0 K (Hartree): -469.994737
Internal energy at 298.15 K (Hartree): -469.986774
Enthalpy at 298.15 K (Hartree): -469.98583
Free energy at 298.15 K (Hartree): -470.028218
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1396.548262387
Atomization energy at 298.15 K (kcal/mol): -1403.993656672
Atomization enthalpy at 298.15 K (kcal/mol): -1411.697584665
Atomization free energy at 298.15 K (kcal/mol): -1300.55005304