Molecule SMILES: CC1(CO1)C1COC1=O
Rotational constants A, B, C (GHz): 2.93901, 1.22864, 1.11172
Dipole moment mu (Debye): 2.2075
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1139.3909
Zero-point vibrational energy (Hartree): 0.134829
Internal energy at 0 K (Hartree): -458.96647
Internal energy at 298.15 K (Hartree): -458.958015
Enthalpy at 298.15 K (Hartree): -458.957071
Free energy at 298.15 K (Hartree): -459.000343
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1687.9471267531
Atomization energy at 298.15 K (kcal/mol): -1697.75069986
Atomization enthalpy at 298.15 K (kcal/mol): -1707.233615868
Atomization free energy at 298.15 K (kcal/mol): -1572.806755361