Molecule SMILES: CCCC1C2OCC12C
Rotational constants A, B, C (GHz): 3.18917, 0.89964, 0.8093
Dipole moment mu (Debye): 1.7335
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1567.1488
Zero-point vibrational energy (Hartree): 0.204632
Internal energy at 0 K (Hartree): -388.256709
Internal energy at 298.15 K (Hartree): -388.246848
Enthalpy at 298.15 K (Hartree): -388.245904
Free energy at 298.15 K (Hartree): -388.291854
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -2142.3985571881
Atomization energy at 298.15 K (kcal/mol): -2156.6524241231
Atomization enthalpy at 298.15 K (kcal/mol): -2169.693316161
Atomization free energy at 298.15 K (kcal/mol): -1988.4555392721