Molecule SMILES: CC(=O)CC1(CC1)OC
Rotational constants A, B, C (GHz): 2.3135, 1.29201, 0.96604
Dipole moment mu (Debye): 3.2077
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1297.9227
Zero-point vibrational energy (Hartree): 0.179107
Internal energy at 0 K (Hartree): -424.223041
Internal energy at 298.15 K (Hartree): -424.212717
Enthalpy at 298.15 K (Hartree): -424.211773
Free energy at 298.15 K (Hartree): -424.25907
Heat capacity at 298.15 K (cal/mol K): 37.167
Atomization energy at 0 K (kcal/mol): -1984.9383513271
Atomization energy at 298.15 K (kcal/mol): -1997.1239485981
Atomization enthalpy at 298.15 K (kcal/mol): -2008.978848626
Atomization free energy at 298.15 K (kcal/mol): -1844.664989467