Molecule SMILES: C#CCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.21039, 0.79297, 0.67434
Dipole moment mu (Debye): 2.0051
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1635.196
Zero-point vibrational energy (Hartree): 0.145205
Internal energy at 0 K (Hartree): -364.716261
Internal energy at 298.15 K (Hartree): -364.706641
Enthalpy at 298.15 K (Hartree): -364.705697
Free energy at 298.15 K (Hartree): -364.751484
Heat capacity at 298.15 K (cal/mol K): 35.303
Atomization energy at 0 K (kcal/mol): -1792.019494403
Atomization energy at 298.15 K (kcal/mol): -1801.9818272871
Atomization enthalpy at 298.15 K (kcal/mol): -1812.0577393
Atomization free energy at 298.15 K (kcal/mol): -1671.5007433721