Molecule SMILES: c1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 7.15097, 2.2289, 1.71504
Dipole moment mu (Debye): 1.1577
Isotropic polarizability alpha (Bohr^3): 48.35
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 666.9129
Zero-point vibrational energy (Hartree): 0.080017
Internal energy at 0 K (Hartree): -376.602183
Internal energy at 298.15 K (Hartree): -376.596199
Enthalpy at 298.15 K (Hartree): -376.595255
Free energy at 298.15 K (Hartree): -376.631802
Heat capacity at 298.15 K (cal/mol K): 22.048
Atomization energy at 0 K (kcal/mol): -1106.859987555
Atomization energy at 298.15 K (kcal/mol): -1112.88093641
Atomization enthalpy at 298.15 K (kcal/mol): -1118.807131406
Atomization free energy at 298.15 K (kcal/mol): -1033.686163065