Molecule SMILES: C1CC1C2=CCOCC2
Rotational constants A, B, C (GHz): 3.75645, 1.03083, 0.88368
Dipole moment mu (Debye): 1.394
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1368.6622
Zero-point vibrational energy (Hartree): 0.184182
Internal energy at 0 K (Hartree): -387.083945
Internal energy at 298.15 K (Hartree): -387.075599
Enthalpy at 298.15 K (Hartree): -387.074655
Free energy at 298.15 K (Hartree): -387.117327
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -2034.3302122261
Atomization energy at 298.15 K (kcal/mol): -2047.7576498081
Atomization enthalpy at 298.15 K (kcal/mol): -2059.612549836
Atomization free energy at 298.15 K (kcal/mol): -1892.6518577151