Molecule SMILES: C1OC11C=CCCC=C1
Rotational constants A, B, C (GHz): 3.03669, 1.38772, 1.05502
Dipole moment mu (Debye): 2.0424
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1164.22
Zero-point vibrational energy (Hartree): 0.160727
Internal energy at 0 K (Hartree): -385.878288
Internal energy at 298.15 K (Hartree): -385.870481
Enthalpy at 298.15 K (Hartree): -385.869537
Free energy at 298.15 K (Hartree): -385.910787
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1905.621213727
Atomization energy at 298.15 K (kcal/mol): -1917.609773172
Atomization enthalpy at 298.15 K (kcal/mol): -1928.27868119
Atomization free energy at 298.15 K (kcal/mol): -1776.7597305411