Molecule SMILES: CCC(N)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.284, 1.30099, 1.03161
Dipole moment mu (Debye): 4.0675
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1273.4421
Zero-point vibrational energy (Hartree): 0.181807
Internal energy at 0 K (Hartree): -383.267436
Internal energy at 298.15 K (Hartree): -383.257314
Enthalpy at 298.15 K (Hartree): -383.25637
Free energy at 298.15 K (Hartree): -383.302266
Heat capacity at 298.15 K (cal/mol K): 37.582
Atomization energy at 0 K (kcal/mol): -1988.597356306
Atomization energy at 298.15 K (kcal/mol): -2000.9097103951
Atomization enthalpy at 298.15 K (kcal/mol): -2012.764610423
Atomization free energy at 298.15 K (kcal/mol): -1847.467444661