Molecule SMILES: CN1CC(C1)(CO)C#N
Rotational constants A, B, C (GHz): 2.60496, 1.17411, 0.96068
Dipole moment mu (Debye): 3.6376
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1289.0028
Zero-point vibrational energy (Hartree): 0.15846
Internal energy at 0 K (Hartree): -419.187702
Internal energy at 298.15 K (Hartree): -419.178208
Enthalpy at 298.15 K (Hartree): -419.177263
Free energy at 298.15 K (Hartree): -419.222268
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1802.230320851
Atomization energy at 298.15 K (kcal/mol): -1813.159017595
Atomization enthalpy at 298.15 K (kcal/mol): -1823.827298104
Atomization free energy at 298.15 K (kcal/mol): -1674.04968493