Molecule SMILES: CNCC(C)(NC)C#N
Rotational constants A, B, C (GHz): 2.21901, 1.05327, 0.89813
Dipole moment mu (Debye): 4.7158
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1455.3206
Zero-point vibrational energy (Hartree): 0.192976
Internal energy at 0 K (Hartree): -400.51985
Internal energy at 298.15 K (Hartree): -400.508805
Enthalpy at 298.15 K (Hartree): -400.507861
Free energy at 298.15 K (Hartree): -400.555913
Heat capacity at 298.15 K (cal/mol K): 39.591
Atomization energy at 0 K (kcal/mol): -1998.042621774
Atomization energy at 298.15 K (kcal/mol): -2010.663710291
Atomization enthalpy at 298.15 K (kcal/mol): -2023.111606324
Atomization free energy at 298.15 K (kcal/mol): -1850.692840921