Molecule SMILES: COCCC(C)CO
Rotational constants A, B, C (GHz): 5.9206, 0.71329, 0.6671
Dipole moment mu (Debye): 0.3832
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1716.7557
Zero-point vibrational energy (Hartree): 0.197673
Internal energy at 0 K (Hartree): -387.328088
Internal energy at 298.15 K (Hartree): -387.317423
Enthalpy at 298.15 K (Hartree): -387.316479
Free energy at 298.15 K (Hartree): -387.364385
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1954.361720284
Atomization energy at 298.15 K (kcal/mol): -1967.221262221
Atomization enthalpy at 298.15 K (kcal/mol): -1979.669785763
Atomization free energy at 298.15 K (kcal/mol): -1810.012687469