Molecule SMILES: CCC#CCCCC#N
Rotational constants A, B, C (GHz): 5.54375, 0.43478, 0.41937
Dipole moment mu (Debye): 4.135
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 2573.8195
Zero-point vibrational energy (Hartree): 0.169267
Internal energy at 0 K (Hartree): -366.015062
Internal energy at 298.15 K (Hartree): -366.004215
Enthalpy at 298.15 K (Hartree): -366.003271
Free energy at 298.15 K (Hartree): -366.054803
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -1979.1771911981
Atomization energy at 298.15 K (kcal/mol): -1990.1466760271
Atomization enthalpy at 298.15 K (kcal/mol): -2001.40858005
Atomization free energy at 298.15 K (kcal/mol): -1848.1225640571