Molecule SMILES: CC1OC2(CNC12)C#N
Rotational constants A, B, C (GHz): 3.11248, 1.37718, 1.12339
Dipole moment mu (Debye): 4.1178
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1101.7868
Zero-point vibrational energy (Hartree): 0.136211
Internal energy at 0 K (Hartree): -417.973
Internal energy at 298.15 K (Hartree): -417.96488
Enthalpy at 298.15 K (Hartree): -417.963936
Free energy at 298.15 K (Hartree): -418.005669
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1667.8455034471
Atomization energy at 298.15 K (kcal/mol): -1677.859292069
Atomization enthalpy at 298.15 K (kcal/mol): -1687.342208077
Atomization free energy at 298.15 K (kcal/mol): -1551.8454447251