Molecule SMILES: CC#CCNCC#N
Rotational constants A, B, C (GHz): 4.27599, 0.83588, 0.72694
Dipole moment mu (Debye): 4.6336
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1509.0758
Zero-point vibrational energy (Hartree): 0.129389
Internal energy at 0 K (Hartree): -342.759208
Internal energy at 298.15 K (Hartree): -342.749783
Enthalpy at 298.15 K (Hartree): -342.748839
Free energy at 298.15 K (Hartree): -342.795558
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1574.21300303
Atomization energy at 298.15 K (kcal/mol): -1582.519339663
Atomization enthalpy at 298.15 K (kcal/mol): -1591.409887175
Atomization free energy at 298.15 K (kcal/mol): -1469.9059470141