Molecule SMILES: CC1(CC1)C(=O)OC
Rotational constants A, B, C (GHz): 3.78542, 1.55283, 1.22336
Dipole moment mu (Debye): 1.6219
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1030.0328
Zero-point vibrational energy (Hartree): 0.152412
Internal energy at 0 K (Hartree): -384.970167
Internal energy at 298.15 K (Hartree): -384.961365
Enthalpy at 298.15 K (Hartree): -384.960421
Free energy at 298.15 K (Hartree): -385.003672
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1730.448311323
Atomization energy at 298.15 K (kcal/mol): -1740.922691551
Atomization enthalpy at 298.15 K (kcal/mol): -1750.999231073
Atomization free energy at 298.15 K (kcal/mol): -1611.089196924