Molecule SMILES: Cc1c(c[nH]c1CO)O
Rotational constants A, B, C (GHz): 3.08714, 1.17355, 0.87207
Dipole moment mu (Debye): 2.8451
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1297.0261
Zero-point vibrational energy (Hartree): 0.146696
Internal energy at 0 K (Hartree): -439.113231
Internal energy at 298.15 K (Hartree): -439.103413
Enthalpy at 298.15 K (Hartree): -439.102469
Free energy at 298.15 K (Hartree): -439.148121
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -1767.770036607
Atomization energy at 298.15 K (kcal/mol): -1777.606867691
Atomization enthalpy at 298.15 K (kcal/mol): -1787.682779704
Atomization free energy at 298.15 K (kcal/mol): -1646.5302777351