Molecule SMILES: CCCC1(CC1)COC
Rotational constants A, B, C (GHz): 1.76288, 1.10034, 0.76409
Dipole moment mu (Debye): 0.9562
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1647.8138
Zero-point vibrational energy (Hartree): 0.227019
Internal energy at 0 K (Hartree): -389.475155
Internal energy at 298.15 K (Hartree): -389.464089
Enthalpy at 298.15 K (Hartree): -389.463145
Free energy at 298.15 K (Hartree): -389.512248
Heat capacity at 298.15 K (cal/mol K): 39.941
Atomization energy at 0 K (kcal/mol): -2279.132768288
Atomization energy at 298.15 K (kcal/mol): -2294.4075923661
Atomization enthalpy at 298.15 K (kcal/mol): -2308.634476414
Atomization free energy at 298.15 K (kcal/mol): -2113.0411761321