Molecule SMILES: CC1(CNC1CO)C#N
Rotational constants A, B, C (GHz): 2.61642, 1.09031, 1.01667
Dipole moment mu (Debye): 3.4379
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1269.0726
Zero-point vibrational energy (Hartree): 0.159601
Internal energy at 0 K (Hartree): -419.193302
Internal energy at 298.15 K (Hartree): -419.183923
Enthalpy at 298.15 K (Hartree): -419.182979
Free energy at 298.15 K (Hartree): -419.227711
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1805.7443712511
Atomization energy at 298.15 K (kcal/mol): -1816.7452315301
Atomization enthalpy at 298.15 K (kcal/mol): -1827.414139548
Atomization free energy at 298.15 K (kcal/mol): -1677.465216417