Molecule SMILES: OC1(CC#N)CC2NC12
Rotational constants A, B, C (GHz): 3.98111, 1.09523, 1.03491
Dipole moment mu (Debye): 5.999
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1170.2645
Zero-point vibrational energy (Hartree): 0.136117
Internal energy at 0 K (Hartree): -417.974764
Internal energy at 298.15 K (Hartree): -417.96661
Enthalpy at 298.15 K (Hartree): -417.965665
Free energy at 298.15 K (Hartree): -418.007698
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1668.952429323
Atomization energy at 298.15 K (kcal/mol): -1678.9448826391
Atomization enthalpy at 298.15 K (kcal/mol): -1688.427171138
Atomization free energy at 298.15 K (kcal/mol): -1553.1186604861