Molecule SMILES: CC(OC=O)C1CC1C
Rotational constants A, B, C (GHz): 2.27971, 1.11426, 0.81931
Dipole moment mu (Debye): 4.1672
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1443.7172
Zero-point vibrational energy (Hartree): 0.179978
Internal energy at 0 K (Hartree): -424.244565
Internal energy at 298.15 K (Hartree): -424.234299
Enthalpy at 298.15 K (Hartree): -424.233355
Free energy at 298.15 K (Hartree): -424.280985
Heat capacity at 298.15 K (cal/mol K): 36.53
Atomization energy at 0 K (kcal/mol): -1998.4448550431
Atomization energy at 298.15 K (kcal/mol): -2010.6668478361
Atomization enthalpy at 298.15 K (kcal/mol): -2022.521747864
Atomization free energy at 298.15 K (kcal/mol): -1858.416849202