Molecule SMILES: c1(c(oc(=O)[nH]1)O)N
Rotational constants A, B, C (GHz): 3.60408, 1.90277, 1.25373
Dipole moment mu (Debye): 4.1263
Isotropic polarizability alpha (Bohr^3): 52.32
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 873.6376
Zero-point vibrational energy (Hartree): 0.083364
Internal energy at 0 K (Hartree): -451.837298
Internal energy at 298.15 K (Hartree): -451.829277
Enthalpy at 298.15 K (Hartree): -451.828333
Free energy at 298.15 K (Hartree): -451.870731
Heat capacity at 298.15 K (cal/mol K): 27.537
Atomization energy at 0 K (kcal/mol): -1213.872862379
Atomization energy at 298.15 K (kcal/mol): -1219.504128145
Atomization enthalpy at 298.15 K (kcal/mol): -1226.022691637
Atomization free energy at 298.15 K (kcal/mol): -1133.709215138