Molecule SMILES: CCC#N
Rotational constants A, B, C (GHz): 28.0016, 4.67752, 4.21765
Dipole moment mu (Debye): 3.9233
Isotropic polarizability alpha (Bohr^3): 35.38
HOMO energy (Hartree): -0.3213
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3553
Electronic spatial extent r2 (Bohr^2): 314.5335
Zero-point vibrational energy (Hartree): 0.07419
Internal energy at 0 K (Hartree): -172.006141
Internal energy at 298.15 K (Hartree): -172.001467
Enthalpy at 298.15 K (Hartree): -172.000523
Free energy at 298.15 K (Hartree): -172.032826
Heat capacity at 298.15 K (cal/mol K): 14.988
Atomization energy at 0 K (kcal/mol): -866.338297891
Atomization energy at 298.15 K (kcal/mol): -871.404178048
Atomization enthalpy at 298.15 K (kcal/mol): -876.146263561
Atomization free energy at 298.15 K (kcal/mol): -812.839390587