Molecule SMILES: OC1CC11CNC1C#N
Rotational constants A, B, C (GHz): 2.37487, 1.37918, 1.10167
Dipole moment mu (Debye): 4.772
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1141.1143
Zero-point vibrational energy (Hartree): 0.135911
Internal energy at 0 K (Hartree): -417.966548
Internal energy at 298.15 K (Hartree): -417.957988
Enthalpy at 298.15 K (Hartree): -417.957044
Free energy at 298.15 K (Hartree): -417.999924
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1663.796815379
Atomization energy at 298.15 K (kcal/mol): -1673.534500041
Atomization enthalpy at 298.15 K (kcal/mol): -1683.017416049
Atomization free energy at 298.15 K (kcal/mol): -1548.24040552