Molecule SMILES: c1coc2c1onn2
Rotational constants A, B, C (GHz): 5.52229, 2.32063, 1.63398
Dipole moment mu (Debye): 4.1422
Isotropic polarizability alpha (Bohr^3): 55.14
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 679.8931
Zero-point vibrational energy (Hartree): 0.061952
Internal energy at 0 K (Hartree): -413.424158
Internal energy at 298.15 K (Hartree): -413.418947
Enthalpy at 298.15 K (Hartree): -413.418003
Free energy at 298.15 K (Hartree): -413.453364
Heat capacity at 298.15 K (cal/mol K): 19.82
Atomization energy at 0 K (kcal/mol): -1091.642266796
Atomization energy at 298.15 K (kcal/mol): -1097.260354873
Atomization enthalpy at 298.15 K (kcal/mol): -1102.592926355
Atomization free energy at 298.15 K (kcal/mol): -1022.453124456