Molecule SMILES: CCC1(CO1)C(N)C#N
Rotational constants A, B, C (GHz): 2.32011, 1.35381, 0.97364
Dipole moment mu (Debye): 3.4098
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1250.5292
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -419.195307
Internal energy at 298.15 K (Hartree): -419.185644
Enthalpy at 298.15 K (Hartree): -419.1847
Free energy at 298.15 K (Hartree): -419.229919
Heat capacity at 298.15 K (cal/mol K): 35.408
Atomization energy at 0 K (kcal/mol): -1807.0025267961
Atomization energy at 298.15 K (kcal/mol): -1817.8251745191
Atomization enthalpy at 298.15 K (kcal/mol): -1828.4940825371
Atomization free energy at 298.15 K (kcal/mol): -1678.850756289