Molecule SMILES: CCC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.89445, 1.39026, 1.08623
Dipole moment mu (Debye): 0.8097
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1247.0059
Zero-point vibrational energy (Hartree): 0.156104
Internal energy at 0 K (Hartree): -348.680166
Internal energy at 298.15 K (Hartree): -348.67026
Enthalpy at 298.15 K (Hartree): -348.669316
Free energy at 298.15 K (Hartree): -348.714931
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1917.973728392
Atomization energy at 298.15 K (kcal/mol): -1928.6457739551
Atomization enthalpy at 298.15 K (kcal/mol): -1939.314681973
Atomization free energy at 298.15 K (kcal/mol): -1790.790204272