Molecule SMILES: CC1(N)CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.19172, 1.50871, 1.37571
Dipole moment mu (Debye): 3.3172
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1090.7751
Zero-point vibrational energy (Hartree): 0.170446
Internal energy at 0 K (Hartree): -399.322885
Internal energy at 298.15 K (Hartree): -399.313257
Enthalpy at 298.15 K (Hartree): -399.312312
Free energy at 298.15 K (Hartree): -399.356403
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -1874.787931503
Atomization energy at 298.15 K (kcal/mol): -1886.5210947851
Atomization enthalpy at 298.15 K (kcal/mol): -1897.782371299
Atomization free energy at 298.15 K (kcal/mol): -1739.212102017