Molecule SMILES: CC(C)CCCC#N
Rotational constants A, B, C (GHz): 5.82037, 0.71218, 0.66145
Dipole moment mu (Debye): 4.2074
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.3128
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3506
Electronic spatial extent r2 (Bohr^2): 1699.6614
Zero-point vibrational energy (Hartree): 0.187412
Internal energy at 0 K (Hartree): -329.160522
Internal energy at 298.15 K (Hartree): -329.150596
Enthalpy at 298.15 K (Hartree): -329.149652
Free energy at 298.15 K (Hartree): -329.195974
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1973.9600813721
Atomization energy at 298.15 K (kcal/mol): -1986.3954272251
Atomization enthalpy at 298.15 K (kcal/mol): -1998.250954762
Atomization free energy at 298.15 K (kcal/mol): -1835.970224763