Molecule SMILES: CN1CC(C1)C(O)C#N
Rotational constants A, B, C (GHz): 3.3799, 0.92992, 0.77712
Dipole moment mu (Debye): 3.1173
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1462.5055
Zero-point vibrational energy (Hartree): 0.158413
Internal energy at 0 K (Hartree): -419.18427
Internal energy at 298.15 K (Hartree): -419.174773
Enthalpy at 298.15 K (Hartree): -419.173828
Free energy at 298.15 K (Hartree): -419.219119
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1800.0767099631
Atomization energy at 298.15 K (kcal/mol): -1811.0035241801
Atomization enthalpy at 298.15 K (kcal/mol): -1821.671804689
Atomization free energy at 298.15 K (kcal/mol): -1672.073659089