Molecule SMILES: COCCC1CCC1
Rotational constants A, B, C (GHz): 6.83147, 0.77449, 0.72936
Dipole moment mu (Debye): 1.0208
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1612.2349
Zero-point vibrational energy (Hartree): 0.199995
Internal energy at 0 K (Hartree): -350.185942
Internal energy at 298.15 K (Hartree): -350.176683
Enthalpy at 298.15 K (Hartree): -350.175739
Free energy at 298.15 K (Hartree): -350.220669
Heat capacity at 298.15 K (cal/mol K): 33.076
Atomization energy at 0 K (kcal/mol): -2001.839678733
Atomization energy at 298.15 K (kcal/mol): -2015.582125833
Atomization enthalpy at 298.15 K (kcal/mol): -2028.030649375
Atomization free energy at 298.15 K (kcal/mol): -1856.76148046