Molecule SMILES: CC(O)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.68231, 1.54839, 1.19927
Dipole moment mu (Debye): 1.4596
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1120.9981
Zero-point vibrational energy (Hartree): 0.198709
Internal energy at 0 K (Hartree): -350.196484
Internal energy at 298.15 K (Hartree): -350.186852
Enthalpy at 298.15 K (Hartree): -350.185908
Free energy at 298.15 K (Hartree): -350.230541
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -2008.454878611
Atomization energy at 298.15 K (kcal/mol): -2021.963264854
Atomization enthalpy at 298.15 K (kcal/mol): -2034.411788396
Atomization free energy at 298.15 K (kcal/mol): -1862.956249308