Molecule SMILES: C#CC1=CCCC1
Rotational constants A, B, C (GHz): 7.22002, 1.78967, 1.48072
Dipole moment mu (Debye): 0.7776
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 816.4254
Zero-point vibrational energy (Hartree): 0.125646
Internal energy at 0 K (Hartree): -271.372094
Internal energy at 298.15 K (Hartree): -271.36541
Enthalpy at 298.15 K (Hartree): -271.364465
Free energy at 298.15 K (Hartree): -271.40255
Heat capacity at 298.15 K (cal/mol K): 25.138
Atomization energy at 0 K (kcal/mol): -1532.694497554
Atomization energy at 298.15 K (kcal/mol): -1541.832911121
Atomization enthalpy at 298.15 K (kcal/mol): -1550.130462628
Atomization free energy at 298.15 K (kcal/mol): -1434.432235735