Molecule SMILES: CN1CCC1(CO)C#N
Rotational constants A, B, C (GHz): 1.82167, 1.5685, 1.39271
Dipole moment mu (Debye): 4.3413
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1103.4673
Zero-point vibrational energy (Hartree): 0.158753
Internal energy at 0 K (Hartree): -419.189031
Internal energy at 298.15 K (Hartree): -419.179556
Enthalpy at 298.15 K (Hartree): -419.178612
Free energy at 298.15 K (Hartree): -419.223449
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1803.064280312
Atomization energy at 298.15 K (kcal/mol): -1814.004899727
Atomization enthalpy at 298.15 K (kcal/mol): -1824.673807745
Atomization free energy at 298.15 K (kcal/mol): -1674.7907730591