Molecule SMILES: CNC(C#N)C1(N)CC1
Rotational constants A, B, C (GHz): 2.23947, 1.2866, 1.03477
Dipole moment mu (Debye): 3.3631
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1266.2906
Zero-point vibrational energy (Hartree): 0.170647
Internal energy at 0 K (Hartree): -399.309539
Internal energy at 298.15 K (Hartree): -399.299489
Enthalpy at 298.15 K (Hartree): -399.298545
Free energy at 298.15 K (Hartree): -399.344441
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -1866.413196389
Atomization energy at 298.15 K (kcal/mol): -1877.881550873
Atomization enthalpy at 298.15 K (kcal/mol): -1889.143454896
Atomization free energy at 298.15 K (kcal/mol): -1731.705839359