Molecule SMILES: CNC(C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.26843, 1.30738, 1.04852
Dipole moment mu (Debye): 3.2146
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1264.4059
Zero-point vibrational energy (Hartree): 0.181476
Internal energy at 0 K (Hartree): -383.258721
Internal energy at 298.15 K (Hartree): -383.248525
Enthalpy at 298.15 K (Hartree): -383.247581
Free energy at 298.15 K (Hartree): -383.294321
Heat capacity at 298.15 K (cal/mol K): 37.405
Atomization energy at 0 K (kcal/mol): -1983.128615371
Atomization energy at 298.15 K (kcal/mol): -1995.394533794
Atomization enthalpy at 298.15 K (kcal/mol): -2007.249433822
Atomization free energy at 298.15 K (kcal/mol): -1842.4818856561