Molecule SMILES: C#CC#CC1C2CC1C2
Rotational constants A, B, C (GHz): 6.77441, 0.72153, 0.70593
Dipole moment mu (Debye): 1.2279
Isotropic polarizability alpha (Bohr^3): 97.88
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1597.3178
Zero-point vibrational energy (Hartree): 0.135888
Internal energy at 0 K (Hartree): -347.449459
Internal energy at 298.15 K (Hartree): -347.441515
Enthalpy at 298.15 K (Hartree): -347.440571
Free energy at 298.15 K (Hartree): -347.482318
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1773.545629443
Atomization energy at 298.15 K (kcal/mol): -1783.6717421761
Atomization enthalpy at 298.15 K (kcal/mol): -1793.154658184
Atomization free energy at 298.15 K (kcal/mol): -1658.5370349411