Molecule SMILES: CC1C2OC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.75686, 1.5188, 1.20403
Dipole moment mu (Debye): 3.2783
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1088.1886
Zero-point vibrational energy (Hartree): 0.158197
Internal energy at 0 K (Hartree): -423.033136
Internal energy at 298.15 K (Hartree): -423.024781
Enthalpy at 298.15 K (Hartree): -423.023837
Free energy at 298.15 K (Hartree): -423.065589
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1866.1138745961
Atomization energy at 298.15 K (kcal/mol): -1877.7579316001
Atomization enthalpy at 298.15 K (kcal/mol): -1888.426839618
Atomization free energy at 298.15 K (kcal/mol): -1736.967502324