Molecule SMILES: NC(CC#CC#C)C#N
Rotational constants A, B, C (GHz): 6.55523, 0.58284, 0.55039
Dipole moment mu (Debye): 2.0682
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1881.8964
Zero-point vibrational energy (Hartree): 0.110877
Internal energy at 0 K (Hartree): -379.620585
Internal energy at 298.15 K (Hartree): -379.610867
Enthalpy at 298.15 K (Hartree): -379.609923
Free energy at 298.15 K (Hartree): -379.655898
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1583.720391889
Atomization energy at 298.15 K (kcal/mol): -1590.95494315
Atomization enthalpy at 298.15 K (kcal/mol): -1599.251867148
Atomization free energy at 298.15 K (kcal/mol): -1483.006452407