Molecule SMILES: CNC(C#C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.7021, 1.48052, 1.30484
Dipole moment mu (Debye): 0.8975
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1147.6462
Zero-point vibrational energy (Hartree): 0.119169
Internal energy at 0 K (Hartree): -363.471295
Internal energy at 298.15 K (Hartree): -363.461097
Enthalpy at 298.15 K (Hartree): -363.460152
Free energy at 298.15 K (Hartree): -363.505853
Heat capacity at 298.15 K (cal/mol K): 37.454
Atomization energy at 0 K (kcal/mol): -1638.643744623
Atomization energy at 298.15 K (kcal/mol): -1646.466271817
Atomization enthalpy at 298.15 K (kcal/mol): -1655.355564311
Atomization free energy at 298.15 K (kcal/mol): -1531.078661879