Molecule SMILES: CCCC1C(C)C1OC
Rotational constants A, B, C (GHz): 2.25648, 0.94979, 0.79855
Dipole moment mu (Debye): 1.0867
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1635.5871
Zero-point vibrational energy (Hartree): 0.226857
Internal energy at 0 K (Hartree): -389.474721
Internal energy at 298.15 K (Hartree): -389.463455
Enthalpy at 298.15 K (Hartree): -389.462511
Free energy at 298.15 K (Hartree): -389.51167
Heat capacity at 298.15 K (cal/mol K): 40.381
Atomization energy at 0 K (kcal/mol): -2278.8604293821
Atomization energy at 298.15 K (kcal/mol): -2294.0097516601
Atomization enthalpy at 298.15 K (kcal/mol): -2308.236635708
Atomization free energy at 298.15 K (kcal/mol): -2112.6784759301