Molecule SMILES: OC1CC2CNC12C#N
Rotational constants A, B, C (GHz): 2.24794, 1.63252, 1.29937
Dipole moment mu (Debye): 4.0757
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1035.4015
Zero-point vibrational energy (Hartree): 0.137565
Internal energy at 0 K (Hartree): -417.980686
Internal energy at 298.15 K (Hartree): -417.972891
Enthalpy at 298.15 K (Hartree): -417.971947
Free energy at 298.15 K (Hartree): -418.013048
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1672.668537621
Atomization energy at 298.15 K (kcal/mol): -1682.886266668
Atomization enthalpy at 298.15 K (kcal/mol): -1692.369182676
Atomization free energy at 298.15 K (kcal/mol): -1556.4758336361