Molecule SMILES: CC(N)C1(NC1C)C#N
Rotational constants A, B, C (GHz): 1.86879, 1.48203, 1.14635
Dipole moment mu (Debye): 2.6401
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1212.9146
Zero-point vibrational energy (Hartree): 0.170168
Internal energy at 0 K (Hartree): -399.318682
Internal energy at 298.15 K (Hartree): -399.308446
Enthalpy at 298.15 K (Hartree): -399.307502
Free energy at 298.15 K (Hartree): -399.353765
Heat capacity at 298.15 K (cal/mol K): 37.218
Atomization energy at 0 K (kcal/mol): -1872.150511176
Atomization energy at 298.15 K (kcal/mol): -1883.502148986
Atomization enthalpy at 298.15 K (kcal/mol): -1894.764053009
Atomization free energy at 298.15 K (kcal/mol): -1737.556733275