Molecule SMILES: CCC(=O)C1COC1C
Rotational constants A, B, C (GHz): 3.06107, 1.02652, 0.92862
Dipole moment mu (Debye): 3.192
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1378.5681
Zero-point vibrational energy (Hartree): 0.180218
Internal energy at 0 K (Hartree): -424.234302
Internal energy at 298.15 K (Hartree): -424.224172
Enthalpy at 298.15 K (Hartree): -424.223228
Free energy at 298.15 K (Hartree): -424.270828
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -1992.0047301761
Atomization energy at 298.15 K (kcal/mol): -2004.312064193
Atomization enthalpy at 298.15 K (kcal/mol): -2016.166964221
Atomization free energy at 298.15 K (kcal/mol): -1852.043240289