Molecule SMILES: CCC(=O)OCC1CC1
Rotational constants A, B, C (GHz): 4.08319, 0.79472, 0.74144
Dipole moment mu (Debye): 1.6145
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1634.3948
Zero-point vibrational energy (Hartree): 0.181099
Internal energy at 0 K (Hartree): -424.257022
Internal energy at 298.15 K (Hartree): -424.246952
Enthalpy at 298.15 K (Hartree): -424.246008
Free energy at 298.15 K (Hartree): -424.293781
Heat capacity at 298.15 K (cal/mol K): 35.644
Atomization energy at 0 K (kcal/mol): -2006.2617346561
Atomization energy at 298.15 K (kcal/mol): -2018.6067192131
Atomization enthalpy at 298.15 K (kcal/mol): -2030.461619241
Atomization free energy at 298.15 K (kcal/mol): -1866.4464543661