Molecule SMILES: CN1C2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.70511, 1.673, 1.34249
Dipole moment mu (Debye): 4.4556
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 992.2663
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -380.810285
Internal energy at 298.15 K (Hartree): -380.802765
Enthalpy at 298.15 K (Hartree): -380.80182
Free energy at 298.15 K (Hartree): -380.842058
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1702.4162292751
Atomization energy at 298.15 K (kcal/mol): -1712.8071508061
Atomization enthalpy at 298.15 K (kcal/mol): -1722.289439305
Atomization free energy at 298.15 K (kcal/mol): -1586.109946161