Molecule SMILES: CC12NC1C1CC21C#N
Rotational constants A, B, C (GHz): 2.67705, 1.67166, 1.19726
Dipole moment mu (Debye): 4.327
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1037.4538
Zero-point vibrational energy (Hartree): 0.135988
Internal energy at 0 K (Hartree): -380.809372
Internal energy at 298.15 K (Hartree): -380.80148
Enthalpy at 298.15 K (Hartree): -380.800536
Free energy at 298.15 K (Hartree): -380.841495
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1701.843313558
Atomization energy at 298.15 K (kcal/mol): -1712.0008017411
Atomization enthalpy at 298.15 K (kcal/mol): -1721.483717749
Atomization free energy at 298.15 K (kcal/mol): -1585.756658594