Molecule SMILES: CN1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.58232, 1.95787, 1.50866
Dipole moment mu (Debye): 0.8417
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 899.0283
Zero-point vibrational energy (Hartree): 0.115625
Internal energy at 0 K (Hartree): -325.420538
Internal energy at 298.15 K (Hartree): -325.412057
Enthalpy at 298.15 K (Hartree): -325.411113
Free energy at 298.15 K (Hartree): -325.453171
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1510.641321258
Atomization energy at 298.15 K (kcal/mol): -1518.652101152
Atomization enthalpy at 298.15 K (kcal/mol): -1526.949652659
Atomization free energy at 298.15 K (kcal/mol): -1410.995402094