Molecule SMILES: C#CC(C#C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.51591, 1.5158, 1.48815
Dipole moment mu (Debye): 3.6287
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1077.0149
Zero-point vibrational energy (Hartree): 0.072521
Internal energy at 0 K (Hartree): -361.083522
Internal energy at 298.15 K (Hartree): -361.074193
Enthalpy at 298.15 K (Hartree): -361.073249
Free energy at 298.15 K (Hartree): -361.117434
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1395.9979369941
Atomization energy at 298.15 K (kcal/mol): -1400.8115585331
Atomization enthalpy at 298.15 K (kcal/mol): -1407.329494516
Atomization free energy at 298.15 K (kcal/mol): -1314.7694069801