Molecule SMILES: C1C2CCC=CCOC12
Rotational constants A, B, C (GHz): 2.35604, 1.74385, 1.1975
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1099.2278
Zero-point vibrational energy (Hartree): 0.184463
Internal energy at 0 K (Hartree): -387.065302
Internal energy at 298.15 K (Hartree): -387.057175
Enthalpy at 298.15 K (Hartree): -387.056231
Free energy at 298.15 K (Hartree): -387.097892
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -2022.631561939
Atomization energy at 298.15 K (kcal/mol): -2036.1964239921
Atomization enthalpy at 298.15 K (kcal/mol): -2048.05132402
Atomization free energy at 298.15 K (kcal/mol): -1880.4562203001