Molecule SMILES: CC1CC2(CC#N)NC12
Rotational constants A, B, C (GHz): 4.30088, 0.91989, 0.88523
Dipole moment mu (Debye): 4.6377
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1370.018
Zero-point vibrational energy (Hartree): 0.159425
Internal energy at 0 K (Hartree): -382.045829
Internal energy at 298.15 K (Hartree): -382.037063
Enthalpy at 298.15 K (Hartree): -382.036118
Free energy at 298.15 K (Hartree): -382.07965
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1849.8795892571
Atomization energy at 298.15 K (kcal/mol): -1861.2657400621
Atomization enthalpy at 298.15 K (kcal/mol): -1871.934020571
Atomization free energy at 298.15 K (kcal/mol): -1721.4874828031