Molecule SMILES: C(c1c(nno1)N)O
Rotational constants A, B, C (GHz): 3.52148, 1.92077, 1.30015
Dipole moment mu (Debye): 3.5621
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 870.8778
Zero-point vibrational energy (Hartree): 0.095868
Internal energy at 0 K (Hartree): -431.884407
Internal energy at 298.15 K (Hartree): -431.877105
Enthalpy at 298.15 K (Hartree): -431.876161
Free energy at 298.15 K (Hartree): -431.91617
Heat capacity at 298.15 K (cal/mol K): 26.489
Atomization energy at 0 K (kcal/mol): -1231.163245365
Atomization energy at 298.15 K (kcal/mol): -1238.134242846
Atomization enthalpy at 298.15 K (kcal/mol): -1245.2458023431
Atomization free energy at 298.15 K (kcal/mol): -1143.214093961