Molecule SMILES: OC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 3.09409, 2.17919, 1.66916
Dipole moment mu (Debye): 3.8675
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 788.3458
Zero-point vibrational energy (Hartree): 0.107604
Internal energy at 0 K (Hartree): -378.673227
Internal energy at 298.15 K (Hartree): -378.666158
Enthalpy at 298.15 K (Hartree): -378.665214
Free energy at 298.15 K (Hartree): -378.70447
Heat capacity at 298.15 K (cal/mol K): 26.149
Atomization energy at 0 K (kcal/mol): -1383.925918852
Atomization energy at 298.15 K (kcal/mol): -1391.932933692
Atomization enthalpy at 298.15 K (kcal/mol): -1399.637489194
Atomization free energy at 298.15 K (kcal/mol): -1289.529112473