Molecule SMILES: OC1C2CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.54708, 1.6786, 1.24867
Dipole moment mu (Debye): 3.5722
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1015.9517
Zero-point vibrational energy (Hartree): 0.138222
Internal energy at 0 K (Hartree): -417.988122
Internal energy at 298.15 K (Hartree): -417.98056
Enthalpy at 298.15 K (Hartree): -417.979616
Free energy at 298.15 K (Hartree): -418.019924
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1677.334694545
Atomization energy at 298.15 K (kcal/mol): -1687.6986331891
Atomization enthalpy at 298.15 K (kcal/mol): -1697.181549197
Atomization free energy at 298.15 K (kcal/mol): -1560.79058552