Molecule SMILES: CC1C2N(C)CC12C#N
Rotational constants A, B, C (GHz): 2.8467, 1.27803, 1.03688
Dipole moment mu (Debye): 4.7597
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1206.2092
Zero-point vibrational energy (Hartree): 0.1589
Internal energy at 0 K (Hartree): -382.039904
Internal energy at 298.15 K (Hartree): -382.030886
Enthalpy at 298.15 K (Hartree): -382.029941
Free energy at 298.15 K (Hartree): -382.073385
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1846.161598432
Atomization energy at 298.15 K (kcal/mol): -1857.3896169691
Atomization enthalpy at 298.15 K (kcal/mol): -1868.057897478
Atomization free energy at 298.15 K (kcal/mol): -1717.556138918