Molecule SMILES: c1(c([nH]c(=O)o1)O)N
Rotational constants A, B, C (GHz): 3.70026, 1.88786, 1.25858
Dipole moment mu (Debye): 4.5218
Isotropic polarizability alpha (Bohr^3): 52.89
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 870.0679
Zero-point vibrational energy (Hartree): 0.08472
Internal energy at 0 K (Hartree): -451.841066
Internal energy at 298.15 K (Hartree): -451.833928
Enthalpy at 298.15 K (Hartree): -451.832984
Free energy at 298.15 K (Hartree): -451.872205
Heat capacity at 298.15 K (cal/mol K): 26.547
Atomization energy at 0 K (kcal/mol): -1216.237316291
Atomization energy at 298.15 K (kcal/mol): -1222.422672504
Atomization enthalpy at 298.15 K (kcal/mol): -1228.941235996
Atomization free energy at 298.15 K (kcal/mol): -1134.634163404