Molecule SMILES: C1CC1(CO)NCC#N
Rotational constants A, B, C (GHz): 2.66244, 0.94525, 0.78709
Dipole moment mu (Debye): 4.9144
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1465.6701
Zero-point vibrational energy (Hartree): 0.158717
Internal energy at 0 K (Hartree): -419.185871
Internal energy at 298.15 K (Hartree): -419.17621
Enthalpy at 298.15 K (Hartree): -419.175266
Free energy at 298.15 K (Hartree): -419.221195
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -1801.0813518721
Atomization energy at 298.15 K (kcal/mol): -1811.9052546131
Atomization enthalpy at 298.15 K (kcal/mol): -1822.574162631
Atomization free energy at 298.15 K (kcal/mol): -1673.376367773