Molecule SMILES: CC1CC(CO)OC1C
Rotational constants A, B, C (GHz): 3.01015, 1.05867, 0.90204
Dipole moment mu (Debye): 2.897
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1394.3066
Zero-point vibrational energy (Hartree): 0.205741
Internal energy at 0 K (Hartree): -425.441974
Internal energy at 298.15 K (Hartree): -425.432164
Enthalpy at 298.15 K (Hartree): -425.431219
Free energy at 298.15 K (Hartree): -425.476977
Heat capacity at 298.15 K (cal/mol K): 37.077
Atomization energy at 0 K (kcal/mol): -2121.9781593101
Atomization energy at 298.15 K (kcal/mol): -2136.2634016951
Atomization enthalpy at 298.15 K (kcal/mol): -2149.3036662241
Atomization free energy at 298.15 K (kcal/mol): -1967.690011444