Molecule SMILES: CC1(CO1)C1CC1O
Rotational constants A, B, C (GHz): 3.19536, 1.74281, 1.60437
Dipole moment mu (Debye): 2.7387
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 903.7101
Zero-point vibrational energy (Hartree): 0.15244
Internal energy at 0 K (Hartree): -384.903338
Internal energy at 298.15 K (Hartree): -384.895239
Enthalpy at 298.15 K (Hartree): -384.894295
Free energy at 298.15 K (Hartree): -384.935606
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1688.5125123621
Atomization energy at 298.15 K (kcal/mol): -1699.428031417
Atomization enthalpy at 298.15 K (kcal/mol): -1709.504570939
Atomization free energy at 298.15 K (kcal/mol): -1568.37716933