Molecule SMILES: CC12CC3C(O1)C3OC2
Rotational constants A, B, C (GHz): 2.83645, 1.88474, 1.6081
Dipole moment mu (Debye): 1.3255
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 919.7397
Zero-point vibrational energy (Hartree): 0.161216
Internal energy at 0 K (Hartree): -423.020164
Internal energy at 298.15 K (Hartree): -423.013047
Enthalpy at 298.15 K (Hartree): -423.012103
Free energy at 298.15 K (Hartree): -423.051228
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1857.9738278481
Atomization energy at 298.15 K (kcal/mol): -1870.394740994
Atomization enthalpy at 298.15 K (kcal/mol): -1881.0636490121
Atomization free energy at 298.15 K (kcal/mol): -1727.955845575