Molecule SMILES: CC12CC(COC1)C=C2
Rotational constants A, B, C (GHz): 2.60577, 1.78521, 1.49369
Dipole moment mu (Debye): 1.1561
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 998.436
Zero-point vibrational energy (Hartree): 0.185106
Internal energy at 0 K (Hartree): -387.103326
Internal energy at 298.15 K (Hartree): -387.095797
Enthalpy at 298.15 K (Hartree): -387.094853
Free energy at 298.15 K (Hartree): -387.134565
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -2046.491964155
Atomization energy at 298.15 K (kcal/mol): -2060.4320765901
Atomization enthalpy at 298.15 K (kcal/mol): -2072.286976618
Atomization free energy at 298.15 K (kcal/mol): -1903.4688578571