Molecule SMILES: CCC1=CCCC11CO1
Rotational constants A, B, C (GHz): 2.19211, 1.606, 1.08274
Dipole moment mu (Debye): 1.7126
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1201.8623
Zero-point vibrational energy (Hartree): 0.182646
Internal energy at 0 K (Hartree): -387.094483
Internal energy at 298.15 K (Hartree): -387.085577
Enthalpy at 298.15 K (Hartree): -387.084633
Free energy at 298.15 K (Hartree): -387.128383
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -2040.9429020681
Atomization energy at 298.15 K (kcal/mol): -2054.0189346101
Atomization enthalpy at 298.15 K (kcal/mol): -2065.873834638
Atomization free energy at 298.15 K (kcal/mol): -1899.5895972191