Molecule SMILES: CCCC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.73347, 0.84618, 0.79551
Dipole moment mu (Debye): 0.8797
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1532.3899
Zero-point vibrational energy (Hartree): 0.182037
Internal energy at 0 K (Hartree): -424.212459
Internal energy at 298.15 K (Hartree): -424.203566
Enthalpy at 298.15 K (Hartree): -424.202622
Free energy at 298.15 K (Hartree): -424.24668
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1978.2980510891
Atomization energy at 298.15 K (kcal/mol): -1991.3816137391
Atomization enthalpy at 298.15 K (kcal/mol): -2003.2365137671
Atomization free energy at 298.15 K (kcal/mol): -1836.8901529571