Molecule SMILES: CC1(O)CC1(C)OC=O
Rotational constants A, B, C (GHz): 2.96746, 1.10033, 0.93805
Dipole moment mu (Debye): 5.32
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1300.331
Zero-point vibrational energy (Hartree): 0.154877
Internal energy at 0 K (Hartree): -460.167501
Internal energy at 298.15 K (Hartree): -460.157402
Enthalpy at 298.15 K (Hartree): -460.156458
Free energy at 298.15 K (Hartree): -460.202185
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1813.7532686181
Atomization energy at 298.15 K (kcal/mol): -1824.3023224171
Atomization enthalpy at 298.15 K (kcal/mol): -1834.971230435
Atomization free energy at 298.15 K (kcal/mol): -1685.7508452531