Molecule SMILES: CC(N)(C#C)C#CC#N
Rotational constants A, B, C (GHz): 2.98577, 0.8248, 0.74607
Dipole moment mu (Debye): 5.4065
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1520.9077
Zero-point vibrational energy (Hartree): 0.110195
Internal energy at 0 K (Hartree): -379.610283
Internal energy at 298.15 K (Hartree): -379.600508
Enthalpy at 298.15 K (Hartree): -379.599563
Free energy at 298.15 K (Hartree): -379.645029
Heat capacity at 298.15 K (cal/mol K): 35.1
Atomization energy at 0 K (kcal/mol): -1577.255794171
Atomization energy at 298.15 K (kcal/mol): -1584.4545774191
Atomization enthalpy at 298.15 K (kcal/mol): -1592.750873908
Atomization free energy at 298.15 K (kcal/mol): -1476.1860570861