Molecule SMILES: CCC(=O)CC1COC1
Rotational constants A, B, C (GHz): 4.95987, 0.7272, 0.67237
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1715.4784
Zero-point vibrational energy (Hartree): 0.180449
Internal energy at 0 K (Hartree): -424.228724
Internal energy at 298.15 K (Hartree): -424.218596
Enthalpy at 298.15 K (Hartree): -424.217652
Free energy at 298.15 K (Hartree): -424.265821
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1988.5044849741
Atomization energy at 298.15 K (kcal/mol): -2000.813074009
Atomization enthalpy at 298.15 K (kcal/mol): -2012.667974037
Atomization free energy at 298.15 K (kcal/mol): -1848.901302726