Molecule SMILES: CN(CCC#C)CC#N
Rotational constants A, B, C (GHz): 5.54313, 0.61709, 0.58608
Dipole moment mu (Debye): 3.4921
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1842.5793
Zero-point vibrational energy (Hartree): 0.156815
Internal energy at 0 K (Hartree): -382.030897
Internal energy at 298.15 K (Hartree): -382.020556
Enthalpy at 298.15 K (Hartree): -382.019612
Free energy at 298.15 K (Hartree): -382.067238
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -1840.509624869
Atomization energy at 298.15 K (kcal/mol): -1850.9074489991
Atomization enthalpy at 298.15 K (kcal/mol): -1861.576357017
Atomization free energy at 298.15 K (kcal/mol): -1713.698841095