Molecule SMILES: CC#CC1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.90544, 0.77581, 0.75511
Dipole moment mu (Debye): 0.9483
Isotropic polarizability alpha (Bohr^3): 94.83
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1607.3029
Zero-point vibrational energy (Hartree): 0.155569
Internal energy at 0 K (Hartree): -348.693109
Internal energy at 298.15 K (Hartree): -348.682582
Enthalpy at 298.15 K (Hartree): -348.681637
Free energy at 298.15 K (Hartree): -348.730113
Heat capacity at 298.15 K (cal/mol K): 37.553
Atomization energy at 0 K (kcal/mol): -1926.095577379
Atomization energy at 298.15 K (kcal/mol): -1936.3779398531
Atomization enthalpy at 298.15 K (kcal/mol): -1947.046220362
Atomization free energy at 298.15 K (kcal/mol): -1800.3170459101