Molecule SMILES: CNC(C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.05496, 1.38069, 1.14851
Dipole moment mu (Debye): 2.6805
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1203.3479
Zero-point vibrational energy (Hartree): 0.170939
Internal energy at 0 K (Hartree): -399.300932
Internal energy at 298.15 K (Hartree): -399.291093
Enthalpy at 298.15 K (Hartree): -399.290149
Free energy at 298.15 K (Hartree): -399.335501
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -1861.012226426
Atomization energy at 298.15 K (kcal/mol): -1872.612985309
Atomization enthalpy at 298.15 K (kcal/mol): -1883.874889332
Atomization free energy at 298.15 K (kcal/mol): -1726.0959088991