Molecule SMILES: CC1(C)C(O)CC11CO1
Rotational constants A, B, C (GHz): 2.42045, 1.42294, 1.21135
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1144.5598
Zero-point vibrational energy (Hartree): 0.179629
Internal energy at 0 K (Hartree): -424.197117
Internal energy at 298.15 K (Hartree): -424.187359
Enthalpy at 298.15 K (Hartree): -424.186415
Free energy at 298.15 K (Hartree): -424.231157
Heat capacity at 298.15 K (cal/mol K): 37.062
Atomization energy at 0 K (kcal/mol): -1968.6708080111
Atomization energy at 298.15 K (kcal/mol): -1981.2115753761
Atomization enthalpy at 298.15 K (kcal/mol): -1993.0664754041
Atomization free energy at 298.15 K (kcal/mol): -1827.14933075