Molecule SMILES: CC1(C(=O)OC1(C)C)C
Rotational constants A, B, C (GHz): 2.02528, 1.52501, 1.38145
Dipole moment mu (Debye): 4.2603
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1126.8351
Zero-point vibrational energy (Hartree): 0.179267
Internal energy at 0 K (Hartree): -424.276829
Internal energy at 298.15 K (Hartree): -424.266558
Enthalpy at 298.15 K (Hartree): -424.265614
Free energy at 298.15 K (Hartree): -424.311515
Heat capacity at 298.15 K (cal/mol K): 37.992
Atomization energy at 0 K (kcal/mol): -2018.6908054191
Atomization energy at 298.15 K (kcal/mol): -2030.909660667
Atomization enthalpy at 298.15 K (kcal/mol): -2042.7645606951
Atomization free energy at 298.15 K (kcal/mol): -1877.574698972