Molecule SMILES: Cc1c(oc(n1)C)CO
Rotational constants A, B, C (GHz): 2.97461, 1.19567, 0.8898
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1311.4371
Zero-point vibrational energy (Hartree): 0.146677
Internal energy at 0 K (Hartree): -439.131816
Internal energy at 298.15 K (Hartree): -439.122338
Enthalpy at 298.15 K (Hartree): -439.121393
Free energy at 298.15 K (Hartree): -439.166593
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1779.4322913721
Atomization energy at 298.15 K (kcal/mol): -1789.4824755161
Atomization enthalpy at 298.15 K (kcal/mol): -1799.55776002
Atomization free energy at 298.15 K (kcal/mol): -1658.121623983