Molecule SMILES: CC(C)C1COCCO1
Rotational constants A, B, C (GHz): 3.01933, 1.09707, 0.9771
Dipole moment mu (Debye): 0.2138
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1345.2561
Zero-point vibrational energy (Hartree): 0.206209
Internal energy at 0 K (Hartree): -425.431948
Internal energy at 298.15 K (Hartree): -425.422537
Enthalpy at 298.15 K (Hartree): -425.421593
Free energy at 298.15 K (Hartree): -425.466007
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -2115.686754076
Atomization energy at 298.15 K (kcal/mol): -2130.222372552
Atomization enthalpy at 298.15 K (kcal/mol): -2143.26326459
Atomization free energy at 298.15 K (kcal/mol): -1960.806237714