Molecule SMILES: c1c(c(c(o1)N)O)C=O
Rotational constants A, B, C (GHz): 3.39608, 1.21895, 0.90138
Dipole moment mu (Debye): 4.8209
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1192.7901
Zero-point vibrational energy (Hartree): 0.101001
Internal energy at 0 K (Hartree): -473.852486
Internal energy at 298.15 K (Hartree): -473.84435
Enthalpy at 298.15 K (Hartree): -473.843406
Free energy at 298.15 K (Hartree): -473.885202
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1468.1595894671
Atomization energy at 298.15 K (kcal/mol): -1475.4970522041
Atomization enthalpy at 298.15 K (kcal/mol): -1483.200980197
Atomization free energy at 298.15 K (kcal/mol): -1372.041525901