Molecule SMILES: CC(=O)CC1CC1O
Rotational constants A, B, C (GHz): 4.35648, 1.11103, 0.96122
Dipole moment mu (Debye): 2.2227
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1223.6191
Zero-point vibrational energy (Hartree): 0.150896
Internal energy at 0 K (Hartree): -384.9425
Internal energy at 298.15 K (Hartree): -384.933294
Enthalpy at 298.15 K (Hartree): -384.93235
Free energy at 298.15 K (Hartree): -384.977917
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1713.0870198201
Atomization energy at 298.15 K (kcal/mol): -1723.307886412
Atomization enthalpy at 298.15 K (kcal/mol): -1733.384425934
Atomization free energy at 298.15 K (kcal/mol): -1594.927702629