Molecule SMILES: CCCC1COCC1O
Rotational constants A, B, C (GHz): 3.21344, 0.88563, 0.7645
Dipole moment mu (Debye): 1.6682
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1585.5298
Zero-point vibrational energy (Hartree): 0.20556
Internal energy at 0 K (Hartree): -425.432682
Internal energy at 298.15 K (Hartree): -425.422568
Enthalpy at 298.15 K (Hartree): -425.421624
Free energy at 298.15 K (Hartree): -425.468362
Heat capacity at 298.15 K (cal/mol K): 36.705
Atomization energy at 0 K (kcal/mol): -2116.1473456821
Atomization energy at 298.15 K (kcal/mol): -2130.2418253311
Atomization enthalpy at 298.15 K (kcal/mol): -2143.2827173691
Atomization free energy at 298.15 K (kcal/mol): -1962.2840214091