Molecule SMILES: CC1NC1C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.32288, 1.4592, 1.13486
Dipole moment mu (Debye): 5.0349
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1137.0644
Zero-point vibrational energy (Hartree): 0.148303
Internal energy at 0 K (Hartree): -398.09078
Internal energy at 298.15 K (Hartree): -398.082017
Enthalpy at 298.15 K (Hartree): -398.081073
Free energy at 298.15 K (Hartree): -398.124375
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1729.482574972
Atomization energy at 298.15 K (kcal/mol): -1739.9814280511
Atomization enthalpy at 298.15 K (kcal/mol): -1750.057340064
Atomization free energy at 298.15 K (kcal/mol): -1607.326025451