Molecule SMILES: CC1(C)C(CO)C1CO
Rotational constants A, B, C (GHz): 2.14112, 1.19351, 0.97537
Dipole moment mu (Debye): 3.095
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1359.1582
Zero-point vibrational energy (Hartree): 0.204642
Internal energy at 0 K (Hartree): -425.411029
Internal energy at 298.15 K (Hartree): -425.400591
Enthalpy at 298.15 K (Hartree): -425.399646
Free energy at 298.15 K (Hartree): -425.445673
Heat capacity at 298.15 K (cal/mol K): 39.489
Atomization energy at 0 K (kcal/mol): -2102.5598933051
Atomization energy at 298.15 K (kcal/mol): -2116.4510600381
Atomization enthalpy at 298.15 K (kcal/mol): -2129.4913245671
Atomization free energy at 298.15 K (kcal/mol): -1948.0464697081