Molecule SMILES: CC12NC3(C#N)C1CC23
Rotational constants A, B, C (GHz): 3.78169, 1.35219, 1.14294
Dipole moment mu (Debye): 4.778
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1077.3832
Zero-point vibrational energy (Hartree): 0.136431
Internal energy at 0 K (Hartree): -380.797692
Internal energy at 298.15 K (Hartree): -380.790037
Enthalpy at 298.15 K (Hartree): -380.789093
Free energy at 298.15 K (Hartree): -380.829608
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1694.514008438
Atomization energy at 298.15 K (kcal/mol): -1704.820216254
Atomization enthalpy at 298.15 K (kcal/mol): -1714.303132262
Atomization free energy at 298.15 K (kcal/mol): -1578.297459111