Molecule SMILES: CC1CC1CC#CC#C
Rotational constants A, B, C (GHz): 6.24679, 0.56846, 0.54357
Dipole moment mu (Debye): 1.4829
Isotropic polarizability alpha (Bohr^3): 98.92
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 2021.4461
Zero-point vibrational energy (Hartree): 0.156858
Internal energy at 0 K (Hartree): -348.692295
Internal energy at 298.15 K (Hartree): -348.682369
Enthalpy at 298.15 K (Hartree): -348.681425
Free energy at 298.15 K (Hartree): -348.727945
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1925.584785053
Atomization energy at 298.15 K (kcal/mol): -1936.2442804361
Atomization enthalpy at 298.15 K (kcal/mol): -1946.913188454
Atomization free energy at 298.15 K (kcal/mol): -1798.956606398