Molecule SMILES: Cc1c(oc(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 3.0622, 1.21299, 0.89523
Dipole moment mu (Debye): 4.0519
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1241.112
Zero-point vibrational energy (Hartree): 0.124042
Internal energy at 0 K (Hartree): -475.079633
Internal energy at 298.15 K (Hartree): -475.070833
Enthalpy at 298.15 K (Hartree): -475.069889
Free energy at 298.15 K (Hartree): -475.113363
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1610.3537563761
Atomization energy at 298.15 K (kcal/mol): -1619.0516586251
Atomization enthalpy at 298.15 K (kcal/mol): -1627.941578628
Atomization free energy at 298.15 K (kcal/mol): -1501.501025164