Molecule SMILES: CC12CN3C1CC23C#N
Rotational constants A, B, C (GHz): 2.51691, 1.59249, 1.45604
Dipole moment mu (Debye): 4.6093
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 996.0342
Zero-point vibrational energy (Hartree): 0.136125
Internal energy at 0 K (Hartree): -380.792863
Internal energy at 298.15 K (Hartree): -380.785171
Enthalpy at 298.15 K (Hartree): -380.784227
Free energy at 298.15 K (Hartree): -380.824832
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1691.483767477
Atomization energy at 298.15 K (kcal/mol): -1701.7667574601
Atomization enthalpy at 298.15 K (kcal/mol): -1711.249673468
Atomization free energy at 298.15 K (kcal/mol): -1575.3004761271