Molecule SMILES: CCC(=O)OC1(CC1)C
Rotational constants A, B, C (GHz): 3.67083, 0.91109, 0.87414
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1472.0459
Zero-point vibrational energy (Hartree): 0.179559
Internal energy at 0 K (Hartree): -424.259923
Internal energy at 298.15 K (Hartree): -424.249705
Enthalpy at 298.15 K (Hartree): -424.248761
Free energy at 298.15 K (Hartree): -424.295852
Heat capacity at 298.15 K (cal/mol K): 37.007
Atomization energy at 0 K (kcal/mol): -2008.0821382651
Atomization energy at 298.15 K (kcal/mol): -2020.33425149
Atomization enthalpy at 298.15 K (kcal/mol): -2032.189151518
Atomization free energy at 298.15 K (kcal/mol): -1867.7460255051