Molecule SMILES: CC1CC(C)C(CO)O1
Rotational constants A, B, C (GHz): 1.79981, 1.55442, 0.9628
Dipole moment mu (Debye): 2.9256
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1325.3788
Zero-point vibrational energy (Hartree): 0.205841
Internal energy at 0 K (Hartree): -425.442374
Internal energy at 298.15 K (Hartree): -425.432628
Enthalpy at 298.15 K (Hartree): -425.431684
Free energy at 298.15 K (Hartree): -425.476918
Heat capacity at 298.15 K (cal/mol K): 37.02
Atomization energy at 0 K (kcal/mol): -2122.2291629101
Atomization energy at 298.15 K (kcal/mol): -2136.5545658711
Atomization enthalpy at 298.15 K (kcal/mol): -2149.5954579091
Atomization free energy at 298.15 K (kcal/mol): -1967.6529884131