Molecule SMILES: CC1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.45371, 1.95359, 1.49579
Dipole moment mu (Debye): 4.0344
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 908.2132
Zero-point vibrational energy (Hartree): 0.117402
Internal energy at 0 K (Hartree): -325.498804
Internal energy at 298.15 K (Hartree): -325.490575
Enthalpy at 298.15 K (Hartree): -325.48963
Free energy at 298.15 K (Hartree): -325.531382
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1559.7539406521
Atomization energy at 298.15 K (kcal/mol): -1567.922852814
Atomization enthalpy at 298.15 K (kcal/mol): -1576.219776812
Atomization free energy at 298.15 K (kcal/mol): -1460.0735084931