Molecule SMILES: OC1CNC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.82653, 1.16452, 1.03194
Dipole moment mu (Debye): 4.5751
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1151.5021
Zero-point vibrational energy (Hartree): 0.137604
Internal energy at 0 K (Hartree): -417.997263
Internal energy at 298.15 K (Hartree): -417.989212
Enthalpy at 298.15 K (Hartree): -417.988268
Free energy at 298.15 K (Hartree): -418.029777
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1683.070754314
Atomization energy at 298.15 K (kcal/mol): -1693.1278410571
Atomization enthalpy at 298.15 K (kcal/mol): -1702.610757065
Atomization free energy at 298.15 K (kcal/mol): -1566.973431697