Molecule SMILES: CCC(CC)NCC#N
Rotational constants A, B, C (GHz): 2.65928, 0.92753, 0.75658
Dipole moment mu (Debye): 3.1399
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1580.9775
Zero-point vibrational energy (Hartree): 0.204493
Internal energy at 0 K (Hartree): -384.478185
Internal energy at 298.15 K (Hartree): -384.467058
Enthalpy at 298.15 K (Hartree): -384.466113
Free energy at 298.15 K (Hartree): -384.515264
Heat capacity at 298.15 K (cal/mol K): 39.581
Atomization energy at 0 K (kcal/mol): -2120.501630633
Atomization energy at 298.15 K (kcal/mol): -2133.9604436651
Atomization enthalpy at 298.15 K (kcal/mol): -2147.000708194
Atomization free energy at 298.15 K (kcal/mol): -1967.4120249571