Molecule SMILES: CC#CC1(C)CC1C#C
Rotational constants A, B, C (GHz): 1.87423, 1.27672, 0.85684
Dipole moment mu (Debye): 0.7701
Isotropic polarizability alpha (Bohr^3): 92
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1425.8221
Zero-point vibrational energy (Hartree): 0.155504
Internal energy at 0 K (Hartree): -348.691798
Internal energy at 298.15 K (Hartree): -348.681291
Enthalpy at 298.15 K (Hartree): -348.680347
Free energy at 298.15 K (Hartree): -348.728834
Heat capacity at 298.15 K (cal/mol K): 37.55
Atomization energy at 0 K (kcal/mol): -1925.27291308
Atomization energy at 298.15 K (kcal/mol): -1935.5678257341
Atomization enthalpy at 298.15 K (kcal/mol): -1946.236733752
Atomization free energy at 298.15 K (kcal/mol): -1799.5144618991