Molecule SMILES: CCC1CC1C#CC#C
Rotational constants A, B, C (GHz): 3.21262, 0.72677, 0.6269
Dipole moment mu (Debye): 1.5659
Isotropic polarizability alpha (Bohr^3): 101.22
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1796.1201
Zero-point vibrational energy (Hartree): 0.157041
Internal energy at 0 K (Hartree): -348.697608
Internal energy at 298.15 K (Hartree): -348.687759
Enthalpy at 298.15 K (Hartree): -348.686814
Free energy at 298.15 K (Hartree): -348.732952
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -1928.91874037
Atomization energy at 298.15 K (kcal/mol): -1939.6265539461
Atomization enthalpy at 298.15 K (kcal/mol): -1950.294834455
Atomization free energy at 298.15 K (kcal/mol): -1802.0985439611