Molecule SMILES: CC1=C(CCCC1)C#C
Rotational constants A, B, C (GHz): 2.51251, 1.36899, 0.92539
Dipole moment mu (Debye): 0.9613
Isotropic polarizability alpha (Bohr^3): 95.18
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1300.8464
Zero-point vibrational energy (Hartree): 0.182573
Internal energy at 0 K (Hartree): -349.960276
Internal energy at 298.15 K (Hartree): -349.951085
Enthalpy at 298.15 K (Hartree): -349.950141
Free energy at 298.15 K (Hartree): -349.993828
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -2093.4026544681
Atomization energy at 298.15 K (kcal/mol): -2106.3004744541
Atomization enthalpy at 298.15 K (kcal/mol): -2118.155374482
Atomization free energy at 298.15 K (kcal/mol): -1952.0870001591