Molecule SMILES: c1nc(c(o1)N)CO
Rotational constants A, B, C (GHz): 3.55861, 1.91375, 1.2978
Dipole moment mu (Debye): 2.3705
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 885.0096
Zero-point vibrational energy (Hartree): 0.108767
Internal energy at 0 K (Hartree): -415.880932
Internal energy at 298.15 K (Hartree): -415.873645
Enthalpy at 298.15 K (Hartree): -415.872701
Free energy at 298.15 K (Hartree): -415.912534
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1377.586822934
Atomization energy at 298.15 K (kcal/mol): -1385.456413303
Atomization enthalpy at 298.15 K (kcal/mol): -1393.160968805
Atomization free energy at 298.15 K (kcal/mol): -1283.159268614