Molecule SMILES: CC12COC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.22512, 1.60366, 1.42573
Dipole moment mu (Debye): 3.677
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1051.6056
Zero-point vibrational energy (Hartree): 0.156666
Internal energy at 0 K (Hartree): -423.020402
Internal energy at 298.15 K (Hartree): -423.011353
Enthalpy at 298.15 K (Hartree): -423.010409
Free energy at 298.15 K (Hartree): -423.053929
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1858.1231749901
Atomization energy at 298.15 K (kcal/mol): -1869.331740748
Atomization enthalpy at 298.15 K (kcal/mol): -1880.000648766
Atomization free energy at 298.15 K (kcal/mol): -1729.650747384