Molecule SMILES: CCC1C=CCC1C#C
Rotational constants A, B, C (GHz): 1.99057, 1.51269, 0.94299
Dipole moment mu (Debye): 0.5472
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1300.9202
Zero-point vibrational energy (Hartree): 0.182083
Internal energy at 0 K (Hartree): -349.938314
Internal energy at 298.15 K (Hartree): -349.929003
Enthalpy at 298.15 K (Hartree): -349.928059
Free energy at 298.15 K (Hartree): -349.972472
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -2079.62130181
Atomization energy at 298.15 K (kcal/mol): -2092.4438207161
Atomization enthalpy at 298.15 K (kcal/mol): -2104.298720744
Atomization free energy at 298.15 K (kcal/mol): -1938.685917955