Molecule SMILES: CC1CC1(C)C#CC#C
Rotational constants A, B, C (GHz): 4.05408, 0.7121, 0.67848
Dipole moment mu (Debye): 1.6838
Isotropic polarizability alpha (Bohr^3): 102.21
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1723.2501
Zero-point vibrational energy (Hartree): 0.156185
Internal energy at 0 K (Hartree): -348.699295
Internal energy at 298.15 K (Hartree): -348.689191
Enthalpy at 298.15 K (Hartree): -348.688247
Free energy at 298.15 K (Hartree): -348.734207
Heat capacity at 298.15 K (cal/mol K): 37.402
Atomization energy at 0 K (kcal/mol): -1929.977348053
Atomization energy at 298.15 K (kcal/mol): -1940.5251468341
Atomization enthalpy at 298.15 K (kcal/mol): -1951.194054852
Atomization free energy at 298.15 K (kcal/mol): -1802.8860677561