Molecule SMILES: CC1(COC12CC2)C
Rotational constants A, B, C (GHz): 2.79694, 1.90683, 1.72894
Dipole moment mu (Debye): 1.7032
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 914.4775
Zero-point vibrational energy (Hartree): 0.17535
Internal energy at 0 K (Hartree): -348.978148
Internal energy at 298.15 K (Hartree): -348.969638
Enthalpy at 298.15 K (Hartree): -348.968694
Free energy at 298.15 K (Hartree): -349.011003
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1871.789693501
Atomization energy at 298.15 K (kcal/mol): -1884.225039354
Atomization enthalpy at 298.15 K (kcal/mol): -1895.487570886
Atomization free energy at 298.15 K (kcal/mol): -1738.9077601521