Molecule SMILES: c1c([nH]c(=O)[nH]1)CCO
Rotational constants A, B, C (GHz): 4.64429, 0.79015, 0.70697
Dipole moment mu (Debye): 3.504
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1538.5696
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -455.199545
Internal energy at 298.15 K (Hartree): -455.190491
Enthalpy at 298.15 K (Hartree): -455.189547
Free energy at 298.15 K (Hartree): -455.234061
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1673.3286770891
Atomization energy at 298.15 K (kcal/mol): -1682.7557447961
Atomization enthalpy at 298.15 K (kcal/mol): -1692.2386608041
Atomization free energy at 298.15 K (kcal/mol): -1558.2316038181