Molecule SMILES: CC1CC2NC12CC#N
Rotational constants A, B, C (GHz): 2.80519, 1.25816, 1.0299
Dipole moment mu (Debye): 4.5089
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1205.889
Zero-point vibrational energy (Hartree): 0.159474
Internal energy at 0 K (Hartree): -382.045872
Internal energy at 298.15 K (Hartree): -382.037113
Enthalpy at 298.15 K (Hartree): -382.036169
Free energy at 298.15 K (Hartree): -382.07968
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1849.906572144
Atomization energy at 298.15 K (kcal/mol): -1861.297115512
Atomization enthalpy at 298.15 K (kcal/mol): -1871.96602353
Atomization free energy at 298.15 K (kcal/mol): -1721.506308073