Molecule SMILES: C1OC11CC=CC11CO1
Rotational constants A, B, C (GHz): 2.23316, 2.11285, 1.29323
Dipole moment mu (Debye): 3.3004
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 987.0972
Zero-point vibrational energy (Hartree): 0.135599
Internal energy at 0 K (Hartree): -421.787994
Internal energy at 298.15 K (Hartree): -421.780546
Enthalpy at 298.15 K (Hartree): -421.779602
Free energy at 298.15 K (Hartree): -421.819941
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1712.6276832321
Atomization energy at 298.15 K (kcal/mol): -1723.0637854111
Atomization enthalpy at 298.15 K (kcal/mol): -1732.546701419
Atomization free energy at 298.15 K (kcal/mol): -1596.5347531781