Molecule SMILES: CN1CC1(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.96047, 1.17209, 1.00167
Dipole moment mu (Debye): 5.4973
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1240.7052
Zero-point vibrational energy (Hartree): 0.157395
Internal energy at 0 K (Hartree): -419.188423
Internal energy at 298.15 K (Hartree): -419.178737
Enthalpy at 298.15 K (Hartree): -419.177793
Free energy at 298.15 K (Hartree): -419.222828
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -1802.68275484
Atomization energy at 298.15 K (kcal/mol): -1813.4909698561
Atomization enthalpy at 298.15 K (kcal/mol): -1824.159877874
Atomization free energy at 298.15 K (kcal/mol): -1674.40108997