Molecule SMILES: C(c1nc(=O)[nH]nn1)O
Rotational constants A, B, C (GHz): 3.02616, 1.38922, 0.95774
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1117.8524
Zero-point vibrational energy (Hartree): 0.089652
Internal energy at 0 K (Hartree): -486.05879
Internal energy at 298.15 K (Hartree): -486.051224
Enthalpy at 298.15 K (Hartree): -486.05028
Free energy at 298.15 K (Hartree): -486.091452
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1288.13792502
Atomization energy at 298.15 K (kcal/mol): -1294.943260125
Atomization enthalpy at 298.15 K (kcal/mol): -1302.054192113
Atomization free energy at 298.15 K (kcal/mol): -1198.003159769