Molecule SMILES: CC(C)CCNCC#N
Rotational constants A, B, C (GHz): 5.50467, 0.48923, 0.465
Dipole moment mu (Debye): 4.3929
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 2354.8713
Zero-point vibrational energy (Hartree): 0.204391
Internal energy at 0 K (Hartree): -384.481357
Internal energy at 298.15 K (Hartree): -384.470177
Enthalpy at 298.15 K (Hartree): -384.469233
Free energy at 298.15 K (Hartree): -384.51907
Heat capacity at 298.15 K (cal/mol K): 39.181
Atomization energy at 0 K (kcal/mol): -2122.492089181
Atomization energy at 298.15 K (kcal/mol): -2135.917644236
Atomization enthalpy at 298.15 K (kcal/mol): -2148.958536274
Atomization free energy at 298.15 K (kcal/mol): -1969.8003242111