Molecule SMILES: CC1(C)C(O)C1CCO
Rotational constants A, B, C (GHz): 2.75919, 1.03992, 0.95527
Dipole moment mu (Debye): 3.2573
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1390.48
Zero-point vibrational energy (Hartree): 0.203734
Internal energy at 0 K (Hartree): -425.41537
Internal energy at 298.15 K (Hartree): -425.404705
Enthalpy at 298.15 K (Hartree): -425.403761
Free energy at 298.15 K (Hartree): -425.45053
Heat capacity at 298.15 K (cal/mol K): 39.805
Atomization energy at 0 K (kcal/mol): -2105.2839098741
Atomization energy at 298.15 K (kcal/mol): -2119.032632064
Atomization enthalpy at 298.15 K (kcal/mol): -2132.073524102
Atomization free energy at 298.15 K (kcal/mol): -1951.094280921