Molecule SMILES: CC(=O)OCC1CC1
Rotational constants A, B, C (GHz): 5.70865, 0.95676, 0.87263
Dipole moment mu (Debye): 2.0709
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1340.8263
Zero-point vibrational energy (Hartree): 0.152176
Internal energy at 0 K (Hartree): -384.967422
Internal energy at 298.15 K (Hartree): -384.958446
Enthalpy at 298.15 K (Hartree): -384.957502
Free energy at 298.15 K (Hartree): -385.002728
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1728.725799118
Atomization energy at 298.15 K (kcal/mol): -1739.09099278
Atomization enthalpy at 298.15 K (kcal/mol): -1749.167532302
Atomization free energy at 298.15 K (kcal/mol): -1610.496828428