Molecule SMILES: Cc1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.57587, 1.8841, 1.24472
Dipole moment mu (Debye): 3.7963
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 901.4069
Zero-point vibrational energy (Hartree): 0.094678
Internal energy at 0 K (Hartree): -435.795216
Internal energy at 298.15 K (Hartree): -435.787395
Enthalpy at 298.15 K (Hartree): -435.786451
Free energy at 298.15 K (Hartree): -435.827306
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1336.0701999851
Atomization energy at 298.15 K (kcal/mol): -1342.716147804
Atomization enthalpy at 298.15 K (kcal/mol): -1349.827707301
Atomization free energy at 298.15 K (kcal/mol): -1248.6864341901