Molecule SMILES: CC(O)C1CCC(C)C1
Rotational constants A, B, C (GHz): 3.19428, 0.93171, 0.76288
Dipole moment mu (Debye): 1.2731
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1591.6929
Zero-point vibrational energy (Hartree): 0.22879
Internal energy at 0 K (Hartree): -389.517269
Internal energy at 298.15 K (Hartree): -389.506911
Enthalpy at 298.15 K (Hartree): -389.505967
Free energy at 298.15 K (Hartree): -389.552742
Heat capacity at 298.15 K (cal/mol K): 39.162
Atomization energy at 0 K (kcal/mol): -2305.559682314
Atomization energy at 298.15 K (kcal/mol): -2321.278782764
Atomization enthalpy at 298.15 K (kcal/mol): -2335.505666812
Atomization free energy at 298.15 K (kcal/mol): -2138.451525578