Molecule SMILES: CC(C)C1(C)OC1CO
Rotational constants A, B, C (GHz): 2.47331, 1.01092, 0.9247
Dipole moment mu (Debye): 2.2032
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1441.2359
Zero-point vibrational energy (Hartree): 0.202731
Internal energy at 0 K (Hartree): -425.414494
Internal energy at 298.15 K (Hartree): -425.40353
Enthalpy at 298.15 K (Hartree): -425.402586
Free energy at 298.15 K (Hartree): -425.450776
Heat capacity at 298.15 K (cal/mol K): 40.143
Atomization energy at 0 K (kcal/mol): -2104.7342119901
Atomization energy at 298.15 K (kcal/mol): -2118.2953089891
Atomization enthalpy at 298.15 K (kcal/mol): -2131.336201027
Atomization free energy at 298.15 K (kcal/mol): -1951.2486481351