Molecule SMILES: c1nc2c(o1)ocn2
Rotational constants A, B, C (GHz): 5.63394, 2.39327, 1.67973
Dipole moment mu (Debye): 2.324
Isotropic polarizability alpha (Bohr^3): 52.06
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 665.4703
Zero-point vibrational energy (Hartree): 0.063494
Internal energy at 0 K (Hartree): -413.467355
Internal energy at 298.15 K (Hartree): -413.462401
Enthalpy at 298.15 K (Hartree): -413.461456
Free energy at 298.15 K (Hartree): -413.496425
Heat capacity at 298.15 K (cal/mol K): 18.771
Atomization energy at 0 K (kcal/mol): -1118.748773069
Atomization energy at 298.15 K (kcal/mol): -1124.528130959
Atomization enthalpy at 298.15 K (kcal/mol): -1129.860074932
Atomization free energy at 298.15 K (kcal/mol): -1049.474289505