Molecule SMILES: C#CC1=C(CCC1)C#C
Rotational constants A, B, C (GHz): 1.90768, 1.7225, 0.92448
Dipole moment mu (Debye): 0.7526
Isotropic polarizability alpha (Bohr^3): 95.35
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1238.1621
Zero-point vibrational energy (Hartree): 0.134753
Internal energy at 0 K (Hartree): -347.517798
Internal energy at 298.15 K (Hartree): -347.509044
Enthalpy at 298.15 K (Hartree): -347.5081
Free energy at 298.15 K (Hartree): -347.551157
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1816.4289669941
Atomization energy at 298.15 K (kcal/mol): -1826.0467974371
Atomization enthalpy at 298.15 K (kcal/mol): -1835.529713445
Atomization free energy at 298.15 K (kcal/mol): -1701.734126992