Molecule SMILES: CC1(C)NC(C#N)C1N
Rotational constants A, B, C (GHz): 2.90487, 1.17774, 1.04356
Dipole moment mu (Debye): 4.046
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1235.6978
Zero-point vibrational energy (Hartree): 0.170665
Internal energy at 0 K (Hartree): -399.322204
Internal energy at 298.15 K (Hartree): -399.312491
Enthalpy at 298.15 K (Hartree): -399.311546
Free energy at 298.15 K (Hartree): -399.356485
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1874.360597874
Atomization energy at 298.15 K (kcal/mol): -1886.0404228911
Atomization enthalpy at 298.15 K (kcal/mol): -1897.301699405
Atomization free energy at 298.15 K (kcal/mol): -1739.2635577551