Molecule SMILES: c1coc2c1CCCC2
Rotational constants A, B, C (GHz): 3.32737, 1.51252, 1.0852
Dipole moment mu (Debye): 0.856
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1110.6492
Zero-point vibrational energy (Hartree): 0.163233
Internal energy at 0 K (Hartree): -385.947536
Internal energy at 298.15 K (Hartree): -385.940442
Enthalpy at 298.15 K (Hartree): -385.939498
Free energy at 298.15 K (Hartree): -385.978928
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1949.0749569591
Atomization energy at 298.15 K (kcal/mol): -1961.5109303211
Atomization enthalpy at 298.15 K (kcal/mol): -1972.179838339
Atomization free energy at 298.15 K (kcal/mol): -1819.5188213101