Molecule SMILES: CC12CC1(CO)CC2
Rotational constants A, B, C (GHz): 3.27631, 1.59298, 1.32638
Dipole moment mu (Debye): 1.5628
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1019.0209
Zero-point vibrational energy (Hartree): 0.17643
Internal energy at 0 K (Hartree): -348.977033
Internal energy at 298.15 K (Hartree): -348.968436
Enthalpy at 298.15 K (Hartree): -348.967492
Free energy at 298.15 K (Hartree): -349.009895
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1871.0900209661
Atomization energy at 298.15 K (kcal/mol): -1883.4707735361
Atomization enthalpy at 298.15 K (kcal/mol): -1894.733305068
Atomization free energy at 298.15 K (kcal/mol): -1738.21248018