Molecule SMILES: C1CC=CCOCC=C1
Rotational constants A, B, C (GHz): 2.05112, 1.7892, 1.09756
Dipole moment mu (Debye): 1.7432
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1153.2117
Zero-point vibrational energy (Hartree): 0.185141
Internal energy at 0 K (Hartree): -387.079375
Internal energy at 298.15 K (Hartree): -387.07121
Enthalpy at 298.15 K (Hartree): -387.070266
Free energy at 298.15 K (Hartree): -387.111673
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -2031.4624960961
Atomization energy at 298.15 K (kcal/mol): -2045.0035128071
Atomization enthalpy at 298.15 K (kcal/mol): -2056.858412835
Atomization free energy at 298.15 K (kcal/mol): -1889.1039218291