Molecule SMILES: CC1C(C)C1C#CC#C
Rotational constants A, B, C (GHz): 3.13823, 0.80765, 0.76398
Dipole moment mu (Debye): 1.6042
Isotropic polarizability alpha (Bohr^3): 100.71
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1583.7813
Zero-point vibrational energy (Hartree): 0.156558
Internal energy at 0 K (Hartree): -348.699275
Internal energy at 298.15 K (Hartree): -348.68919
Enthalpy at 298.15 K (Hartree): -348.688246
Free energy at 298.15 K (Hartree): -348.734443
Heat capacity at 298.15 K (cal/mol K): 36.9
Atomization energy at 0 K (kcal/mol): -1929.964797873
Atomization energy at 298.15 K (kcal/mol): -1940.5245193251
Atomization enthalpy at 298.15 K (kcal/mol): -1951.193427343
Atomization free energy at 298.15 K (kcal/mol): -1803.0341598801