Molecule SMILES: CC1(CC(=O)OC1)C
Rotational constants A, B, C (GHz): 3.79186, 1.54152, 1.46017
Dipole moment mu (Debye): 4.4288
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 946.6388
Zero-point vibrational energy (Hartree): 0.153621
Internal energy at 0 K (Hartree): -385.000006
Internal energy at 298.15 K (Hartree): -384.99209
Enthalpy at 298.15 K (Hartree): -384.991146
Free energy at 298.15 K (Hartree): -385.031945
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1749.172552374
Atomization energy at 298.15 K (kcal/mol): -1760.2029055761
Atomization enthalpy at 298.15 K (kcal/mol): -1770.279445098
Atomization free energy at 298.15 K (kcal/mol): -1628.8307588811