Molecule SMILES: CCCC1OCCC1O
Rotational constants A, B, C (GHz): 3.18606, 0.92728, 0.80016
Dipole moment mu (Debye): 2.634
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1546.0515
Zero-point vibrational energy (Hartree): 0.205471
Internal energy at 0 K (Hartree): -425.437462
Internal energy at 298.15 K (Hartree): -425.427441
Enthalpy at 298.15 K (Hartree): -425.426496
Free energy at 298.15 K (Hartree): -425.472978
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -2119.1468387021
Atomization energy at 298.15 K (kcal/mol): -2133.299676688
Atomization enthalpy at 298.15 K (kcal/mol): -2146.339941217
Atomization free energy at 298.15 K (kcal/mol): -1965.180602953