Molecule SMILES: C(c1c(onc1O)N)O
Rotational constants A, B, C (GHz): 2.25702, 1.62381, 0.98031
Dipole moment mu (Debye): 1.9594
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1130.6808
Zero-point vibrational energy (Hartree): 0.113217
Internal energy at 0 K (Hartree): -491.076361
Internal energy at 298.15 K (Hartree): -491.06799
Enthalpy at 298.15 K (Hartree): -491.067046
Free energy at 298.15 K (Hartree): -491.109278
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1459.6963755841
Atomization energy at 298.15 K (kcal/mol): -1467.774298941
Atomization enthalpy at 298.15 K (kcal/mol): -1476.071222939
Atomization free energy at 298.15 K (kcal/mol): -1356.710853522