Molecule SMILES: COC(C)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.50124, 1.0044, 0.90232
Dipole moment mu (Debye): 2.2671
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1466.8514
Zero-point vibrational energy (Hartree): 0.203506
Internal energy at 0 K (Hartree): -425.404164
Internal energy at 298.15 K (Hartree): -425.393447
Enthalpy at 298.15 K (Hartree): -425.392503
Free energy at 298.15 K (Hartree): -425.440347
Heat capacity at 298.15 K (cal/mol K): 39.051
Atomization energy at 0 K (kcal/mol): -2098.25204402
Atomization energy at 298.15 K (kcal/mol): -2111.968135742
Atomization enthalpy at 298.15 K (kcal/mol): -2125.00902778
Atomization free energy at 298.15 K (kcal/mol): -1944.704356774