Molecule SMILES: CC(=O)CC1CC(O)C1
Rotational constants A, B, C (GHz): 4.33547, 0.72628, 0.69416
Dipole moment mu (Debye): 2.7181
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1684.604
Zero-point vibrational energy (Hartree): 0.179894
Internal energy at 0 K (Hartree): -424.238204
Internal energy at 298.15 K (Hartree): -424.228048
Enthalpy at 298.15 K (Hartree): -424.227104
Free energy at 298.15 K (Hartree): -424.274863
Heat capacity at 298.15 K (cal/mol K): 36.458
Atomization energy at 0 K (kcal/mol): -1994.4532702941
Atomization energy at 298.15 K (kcal/mol): -2006.7442890771
Atomization enthalpy at 298.15 K (kcal/mol): -2018.599189105
Atomization free energy at 298.15 K (kcal/mol): -1854.5752391041