Molecule SMILES: CC12CC1COCC2
Rotational constants A, B, C (GHz): 3.33161, 1.91294, 1.54287
Dipole moment mu (Debye): 1.2321
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 914.6736
Zero-point vibrational energy (Hartree): 0.179032
Internal energy at 0 K (Hartree): -349.001493
Internal energy at 298.15 K (Hartree): -348.994075
Enthalpy at 298.15 K (Hartree): -348.993131
Free energy at 298.15 K (Hartree): -349.03265
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1886.438891106
Atomization energy at 298.15 K (kcal/mol): -1899.5594767871
Atomization enthalpy at 298.15 K (kcal/mol): -1910.822008319
Atomization free energy at 298.15 K (kcal/mol): -1752.491447475