Molecule SMILES: CCCC1OC1COC
Rotational constants A, B, C (GHz): 3.66806, 0.61931, 0.56697
Dipole moment mu (Debye): 2.4334
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 2064.0556
Zero-point vibrational energy (Hartree): 0.202964
Internal energy at 0 K (Hartree): -425.398696
Internal energy at 298.15 K (Hartree): -425.387723
Enthalpy at 298.15 K (Hartree): -425.386779
Free energy at 298.15 K (Hartree): -425.436301
Heat capacity at 298.15 K (cal/mol K): 38.119
Atomization energy at 0 K (kcal/mol): -2094.820824808
Atomization energy at 298.15 K (kcal/mol): -2108.376274226
Atomization enthalpy at 298.15 K (kcal/mol): -2121.417166264
Atomization free energy at 298.15 K (kcal/mol): -1942.16545536