Molecule SMILES: CC1CC2NCC12C#N
Rotational constants A, B, C (GHz): 2.23854, 1.53942, 1.29603
Dipole moment mu (Debye): 3.3967
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1088.0609
Zero-point vibrational energy (Hartree): 0.160548
Internal energy at 0 K (Hartree): -382.05051
Internal energy at 298.15 K (Hartree): -382.04214
Enthalpy at 298.15 K (Hartree): -382.041196
Free energy at 298.15 K (Hartree): -382.083488
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1852.816958886
Atomization energy at 298.15 K (kcal/mol): -1864.4516032551
Atomization enthalpy at 298.15 K (kcal/mol): -1875.120511273
Atomization free energy at 298.15 K (kcal/mol): -1723.895862345