Molecule SMILES: c1c(c(=O)onc1O)N
Rotational constants A, B, C (GHz): 3.25902, 1.43118, 0.99451
Dipole moment mu (Debye): 4.517
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1078.4268
Zero-point vibrational energy (Hartree): 0.089238
Internal energy at 0 K (Hartree): -489.905257
Internal energy at 298.15 K (Hartree): -489.897435
Enthalpy at 298.15 K (Hartree): -489.896491
Free energy at 298.15 K (Hartree): -489.93768
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1352.669695562
Atomization energy at 298.15 K (kcal/mol): -1359.315015872
Atomization enthalpy at 298.15 K (kcal/mol): -1366.4259478601
Atomization free energy at 298.15 K (kcal/mol): -1262.745145826