Molecule SMILES: CN1C2CC1(C#N)C2=O
Rotational constants A, B, C (GHz): 2.30511, 1.50669, 1.44916
Dipole moment mu (Debye): 4.2159
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1000.4338
Zero-point vibrational energy (Hartree): 0.111748
Internal energy at 0 K (Hartree): -416.758094
Internal energy at 298.15 K (Hartree): -416.750089
Enthalpy at 298.15 K (Hartree): -416.749145
Free energy at 298.15 K (Hartree): -416.790648
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1533.3326742071
Atomization energy at 298.15 K (kcal/mol): -1541.6415208761
Atomization enthalpy at 298.15 K (kcal/mol): -1549.938444874
Atomization free energy at 298.15 K (kcal/mol): -1430.631413722