Molecule SMILES: CCC(OC=O)C1CC1
Rotational constants A, B, C (GHz): 1.74438, 1.29199, 0.79747
Dipole moment mu (Debye): 4.1666
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1473.3292
Zero-point vibrational energy (Hartree): 0.180465
Internal energy at 0 K (Hartree): -424.243797
Internal energy at 298.15 K (Hartree): -424.233704
Enthalpy at 298.15 K (Hartree): -424.23276
Free energy at 298.15 K (Hartree): -424.279848
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1997.962928131
Atomization energy at 298.15 K (kcal/mol): -2010.293479981
Atomization enthalpy at 298.15 K (kcal/mol): -2022.148380009
Atomization free energy at 298.15 K (kcal/mol): -1857.703371469