Molecule SMILES: CCC(C)(CO)C(C)C
Rotational constants A, B, C (GHz): 1.82227, 1.32237, 1.01431
Dipole moment mu (Debye): 1.2593
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1406.5651
Zero-point vibrational energy (Hartree): 0.249605
Internal energy at 0 K (Hartree): -390.695981
Internal energy at 298.15 K (Hartree): -390.684068
Enthalpy at 298.15 K (Hartree): -390.683124
Free energy at 298.15 K (Hartree): -390.732279
Heat capacity at 298.15 K (cal/mol K): 44.881
Atomization energy at 0 K (kcal/mol): -2417.3604508081
Atomization energy at 298.15 K (kcal/mol): -2433.8808802511
Atomization enthalpy at 298.15 K (kcal/mol): -2449.293756309
Atomization free energy at 298.15 K (kcal/mol): -2237.3990272251