Molecule SMILES: CCOCC1CCC=C1
Rotational constants A, B, C (GHz): 4.90451, 0.69572, 0.63654
Dipole moment mu (Debye): 0.8994
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1841.8498
Zero-point vibrational energy (Hartree): 0.205702
Internal energy at 0 K (Hartree): -388.300902
Internal energy at 298.15 K (Hartree): -388.291083
Enthalpy at 298.15 K (Hartree): -388.290139
Free energy at 298.15 K (Hartree): -388.336713
Heat capacity at 298.15 K (cal/mol K): 35.615
Atomization energy at 0 K (kcal/mol): -2170.1300624251
Atomization energy at 298.15 K (kcal/mol): -2184.410284738
Atomization enthalpy at 298.15 K (kcal/mol): -2197.451176776
Atomization free energy at 298.15 K (kcal/mol): -2016.604965503