Molecule SMILES: C1OC2C=CCCC=C12
Rotational constants A, B, C (GHz): 2.94752, 1.56232, 1.10019
Dipole moment mu (Debye): 1.9415
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1108.9204
Zero-point vibrational energy (Hartree): 0.161032
Internal energy at 0 K (Hartree): -385.87297
Internal energy at 298.15 K (Hartree): -385.865476
Enthalpy at 298.15 K (Hartree): -385.864532
Free energy at 298.15 K (Hartree): -385.904715
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1902.2841208651
Atomization energy at 298.15 K (kcal/mol): -1914.469090627
Atomization enthalpy at 298.15 K (kcal/mol): -1925.137998645
Atomization free energy at 298.15 K (kcal/mol): -1772.9494958931