Molecule SMILES: CC1(CCC(=O)OC1)C
Rotational constants A, B, C (GHz): 3.13565, 1.19377, 1.08768
Dipole moment mu (Debye): 4.5158
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1212.9962
Zero-point vibrational energy (Hartree): 0.182545
Internal energy at 0 K (Hartree): -424.282555
Internal energy at 298.15 K (Hartree): -424.273487
Enthalpy at 298.15 K (Hartree): -424.272543
Free energy at 298.15 K (Hartree): -424.316028
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -2022.2839219531
Atomization energy at 298.15 K (kcal/mol): -2035.2576705281
Atomization enthalpy at 298.15 K (kcal/mol): -2047.112570556
Atomization free energy at 298.15 K (kcal/mol): -1880.4066470891