Molecule SMILES: c1c[nH]c(c1O)OC=O
Rotational constants A, B, C (GHz): 3.24803, 1.17589, 0.90487
Dipole moment mu (Debye): 2.7457
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1204.2165
Zero-point vibrational energy (Hartree): 0.100278
Internal energy at 0 K (Hartree): -473.861883
Internal energy at 298.15 K (Hartree): -473.85356
Enthalpy at 298.15 K (Hartree): -473.852615
Free energy at 298.15 K (Hartree): -473.895479
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1474.05629154
Atomization energy at 298.15 K (kcal/mol): -1481.276410094
Atomization enthalpy at 298.15 K (kcal/mol): -1488.979710578
Atomization free energy at 298.15 K (kcal/mol): -1378.4904358941