Molecule SMILES: CCN(CC)C(C)C#N
Rotational constants A, B, C (GHz): 2.05263, 1.10195, 0.98265
Dipole moment mu (Debye): 4.2711
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1415.6203
Zero-point vibrational energy (Hartree): 0.203935
Internal energy at 0 K (Hartree): -384.472716
Internal energy at 298.15 K (Hartree): -384.461626
Enthalpy at 298.15 K (Hartree): -384.460682
Free energy at 298.15 K (Hartree): -384.50926
Heat capacity at 298.15 K (cal/mol K): 39.814
Atomization energy at 0 K (kcal/mol): -2117.069783912
Atomization energy at 298.15 K (kcal/mol): -2130.5518147771
Atomization enthalpy at 298.15 K (kcal/mol): -2143.592706815
Atomization free energy at 298.15 K (kcal/mol): -1963.644460921