Molecule SMILES: CNC(C)C(NC)C#N
Rotational constants A, B, C (GHz): 2.40781, 1.00269, 0.86996
Dipole moment mu (Debye): 3.9395
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1488.8285
Zero-point vibrational energy (Hartree): 0.193025
Internal energy at 0 K (Hartree): -400.519438
Internal energy at 298.15 K (Hartree): -400.508322
Enthalpy at 298.15 K (Hartree): -400.507377
Free energy at 298.15 K (Hartree): -400.55589
Heat capacity at 298.15 K (cal/mol K): 39.27
Atomization energy at 0 K (kcal/mol): -1997.784088066
Atomization energy at 298.15 K (kcal/mol): -2010.3606234441
Atomization enthalpy at 298.15 K (kcal/mol): -2022.807891968
Atomization free energy at 298.15 K (kcal/mol): -1850.678408214