Molecule SMILES: CC1CC=CC2(O)CC12
Rotational constants A, B, C (GHz): 2.59685, 1.48969, 1.10646
Dipole moment mu (Debye): 1.2099
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1167.4182
Zero-point vibrational energy (Hartree): 0.182969
Internal energy at 0 K (Hartree): -387.094619
Internal energy at 298.15 K (Hartree): -387.086039
Enthalpy at 298.15 K (Hartree): -387.085095
Free energy at 298.15 K (Hartree): -387.127122
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -2041.0282432921
Atomization energy at 298.15 K (kcal/mol): -2054.3088437681
Atomization enthalpy at 298.15 K (kcal/mol): -2066.163743796
Atomization free energy at 298.15 K (kcal/mol): -1898.7983083701