Molecule SMILES: CC1COCC(O)C1=O
Rotational constants A, B, C (GHz): 2.22582, 1.65762, 1.02155
Dipole moment mu (Debye): 2.2203
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1164.6855
Zero-point vibrational energy (Hartree): 0.159369
Internal energy at 0 K (Hartree): -460.190086
Internal energy at 298.15 K (Hartree): -460.18141
Enthalpy at 298.15 K (Hartree): -460.180466
Free energy at 298.15 K (Hartree): -460.22327
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1827.9255593831
Atomization energy at 298.15 K (kcal/mol): -1839.3675584891
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0364665071
Atomization free energy at 298.15 K (kcal/mol): -1698.981872518