Molecule SMILES: CN1CC1C(CO)C#N
Rotational constants A, B, C (GHz): 2.36248, 1.15366, 0.84935
Dipole moment mu (Debye): 2.6194
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1365.9753
Zero-point vibrational energy (Hartree): 0.158096
Internal energy at 0 K (Hartree): -419.178232
Internal energy at 298.15 K (Hartree): -419.168428
Enthalpy at 298.15 K (Hartree): -419.167484
Free energy at 298.15 K (Hartree): -419.213455
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -1796.287810621
Atomization energy at 298.15 K (kcal/mol): -1807.0219795751
Atomization enthalpy at 298.15 K (kcal/mol): -1817.690887593
Atomization free energy at 298.15 K (kcal/mol): -1668.519448113