Molecule SMILES: CCC(C#N)N(C)CC
Rotational constants A, B, C (GHz): 1.60121, 1.34485, 0.96111
Dipole moment mu (Debye): 3.4015
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1415.7505
Zero-point vibrational energy (Hartree): 0.203898
Internal energy at 0 K (Hartree): -384.478727
Internal energy at 298.15 K (Hartree): -384.467466
Enthalpy at 298.15 K (Hartree): -384.466522
Free energy at 298.15 K (Hartree): -384.515712
Heat capacity at 298.15 K (cal/mol K): 39.815
Atomization energy at 0 K (kcal/mol): -2120.841740511
Atomization energy at 298.15 K (kcal/mol): -2134.216467337
Atomization enthalpy at 298.15 K (kcal/mol): -2147.257359375
Atomization free energy at 298.15 K (kcal/mol): -1967.6931489891