Molecule SMILES: CC1C(=O)OC11CCC1
Rotational constants A, B, C (GHz): 3.03597, 1.30157, 1.08238
Dipole moment mu (Debye): 4.2275
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1167.6577
Zero-point vibrational energy (Hartree): 0.159029
Internal energy at 0 K (Hartree): -423.054485
Internal energy at 298.15 K (Hartree): -423.046029
Enthalpy at 298.15 K (Hartree): -423.045085
Free energy at 298.15 K (Hartree): -423.087743
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1879.5105642371
Atomization energy at 298.15 K (kcal/mol): -1891.091242832
Atomization enthalpy at 298.15 K (kcal/mol): -1901.76015085
Atomization free energy at 298.15 K (kcal/mol): -1750.86933671