Molecule SMILES: c1c([nH]c(c1O)O)C=O
Rotational constants A, B, C (GHz): 3.67388, 1.11584, 0.85694
Dipole moment mu (Debye): 4.3161
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1236.4676
Zero-point vibrational energy (Hartree): 0.100668
Internal energy at 0 K (Hartree): -473.870117
Internal energy at 298.15 K (Hartree): -473.861789
Enthalpy at 298.15 K (Hartree): -473.860845
Free energy at 298.15 K (Hartree): -473.903033
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1479.2232006461
Atomization energy at 298.15 K (kcal/mol): -1486.440181655
Atomization enthalpy at 298.15 K (kcal/mol): -1494.144109648
Atomization free energy at 298.15 K (kcal/mol): -1383.23063888