Molecule SMILES: OC1C2C3C(C#N)C1N23
Rotational constants A, B, C (GHz): 2.86495, 1.72501, 1.31769
Dipole moment mu (Debye): 3.1676
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 943.9238
Zero-point vibrational energy (Hartree): 0.11391
Internal energy at 0 K (Hartree): -416.751938
Internal energy at 298.15 K (Hartree): -416.744736
Enthalpy at 298.15 K (Hartree): -416.743792
Free energy at 298.15 K (Hartree): -416.7836
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1529.4697288031
Atomization energy at 298.15 K (kcal/mol): -1538.282465199
Atomization enthalpy at 298.15 K (kcal/mol): -1546.579389197
Atomization free energy at 298.15 K (kcal/mol): -1426.2087302901