Molecule SMILES: CC(C#N)N1CC(C)C1
Rotational constants A, B, C (GHz): 3.00561, 1.05298, 0.91073
Dipole moment mu (Debye): 3.1612
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1376.4188
Zero-point vibrational energy (Hartree): 0.182107
Internal energy at 0 K (Hartree): -383.267767
Internal energy at 298.15 K (Hartree): -383.258058
Enthalpy at 298.15 K (Hartree): -383.257114
Free energy at 298.15 K (Hartree): -383.302475
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -1988.805061785
Atomization energy at 298.15 K (kcal/mol): -2001.376577091
Atomization enthalpy at 298.15 K (kcal/mol): -2013.231477119
Atomization free energy at 298.15 K (kcal/mol): -1847.5985940421