Molecule SMILES: CC12NC3(CC1C23)C#N
Rotational constants A, B, C (GHz): 3.84659, 1.29115, 1.13867
Dipole moment mu (Debye): 4.4317
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1093.375
Zero-point vibrational energy (Hartree): 0.136783
Internal energy at 0 K (Hartree): -380.817768
Internal energy at 298.15 K (Hartree): -380.81014
Enthalpy at 298.15 K (Hartree): -380.809196
Free energy at 298.15 K (Hartree): -380.849609
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1707.111879122
Atomization energy at 298.15 K (kcal/mol): -1717.4350296811
Atomization enthalpy at 298.15 K (kcal/mol): -1726.917945689
Atomization free energy at 298.15 K (kcal/mol): -1590.84826662