Molecule SMILES: CC(=O)c1cc[nH]c1O
Rotational constants A, B, C (GHz): 2.81832, 1.53306, 0.99909
Dipole moment mu (Debye): 3.1573
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1129.6534
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -437.964229
Internal energy at 298.15 K (Hartree): -437.956073
Enthalpy at 298.15 K (Hartree): -437.955129
Free energy at 298.15 K (Hartree): -437.997226
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1674.6125605031
Atomization energy at 298.15 K (kcal/mol): -1683.7152060571
Atomization enthalpy at 298.15 K (kcal/mol): -1692.60512606
Atomization free energy at 298.15 K (kcal/mol): -1565.555888866