Molecule SMILES: CC1(CN(C1)CC#N)O
Rotational constants A, B, C (GHz): 4.06735, 0.83471, 0.80895
Dipole moment mu (Debye): 3.8821
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1459.5814
Zero-point vibrational energy (Hartree): 0.157756
Internal energy at 0 K (Hartree): -419.193093
Internal energy at 298.15 K (Hartree): -419.183689
Enthalpy at 298.15 K (Hartree): -419.182745
Free energy at 298.15 K (Hartree): -419.227539
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -1805.61322187
Atomization energy at 298.15 K (kcal/mol): -1816.5983944241
Atomization enthalpy at 298.15 K (kcal/mol): -1827.267302442
Atomization free energy at 298.15 K (kcal/mol): -1677.357284869