Molecule SMILES: CC1CC(O)CC1CO
Rotational constants A, B, C (GHz): 1.97385, 1.55329, 1.12985
Dipole moment mu (Debye): 3.1931
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1209.8455
Zero-point vibrational energy (Hartree): 0.20697
Internal energy at 0 K (Hartree): -425.436388
Internal energy at 298.15 K (Hartree): -425.426941
Enthalpy at 298.15 K (Hartree): -425.425996
Free energy at 298.15 K (Hartree): -425.470205
Heat capacity at 298.15 K (cal/mol K): 36.843
Atomization energy at 0 K (kcal/mol): -2118.4728940361
Atomization energy at 298.15 K (kcal/mol): -2132.985922188
Atomization enthalpy at 298.15 K (kcal/mol): -2146.026186717
Atomization free energy at 298.15 K (kcal/mol): -1963.440520496