Molecule SMILES: c1c(noc1N=CN)O
Rotational constants A, B, C (GHz): 7.54596, 0.81686, 0.7371
Dipole moment mu (Debye): 4.1172
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1433.6632
Zero-point vibrational energy (Hartree): 0.101068
Internal energy at 0 K (Hartree): -470.013319
Internal energy at 298.15 K (Hartree): -470.00486
Enthalpy at 298.15 K (Hartree): -470.003916
Free energy at 298.15 K (Hartree): -470.047135
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1408.2086346251
Atomization energy at 298.15 K (kcal/mol): -1415.342784446
Atomization enthalpy at 298.15 K (kcal/mol): -1423.046712439
Atomization free energy at 298.15 K (kcal/mol): -1312.420640793