Molecule SMILES: c1c2c(co1)onn2
Rotational constants A, B, C (GHz): 5.6316, 2.2313, 1.59811
Dipole moment mu (Debye): 2.8101
Isotropic polarizability alpha (Bohr^3): 55.42
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 688.6039
Zero-point vibrational energy (Hartree): 0.061743
Internal energy at 0 K (Hartree): -413.415821
Internal energy at 298.15 K (Hartree): -413.410601
Enthalpy at 298.15 K (Hartree): -413.409657
Free energy at 298.15 K (Hartree): -413.445
Heat capacity at 298.15 K (cal/mol K): 20.093
Atomization energy at 0 K (kcal/mol): -1086.410724263
Atomization energy at 298.15 K (kcal/mol): -1092.023164759
Atomization enthalpy at 298.15 K (kcal/mol): -1097.355736241
Atomization free energy at 298.15 K (kcal/mol): -1017.20463918