Molecule SMILES: O=CC12CN1C(C2)C#N
Rotational constants A, B, C (GHz): 2.99809, 1.19816, 1.00242
Dipole moment mu (Debye): 5.1278
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1164.2801
Zero-point vibrational energy (Hartree): 0.112076
Internal energy at 0 K (Hartree): -416.777825
Internal energy at 298.15 K (Hartree): -416.769916
Enthalpy at 298.15 K (Hartree): -416.768972
Free energy at 298.15 K (Hartree): -416.81076
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1545.714054286
Atomization energy at 298.15 K (kcal/mol): -1554.0831418191
Atomization enthalpy at 298.15 K (kcal/mol): -1562.380065817
Atomization free energy at 298.15 K (kcal/mol): -1443.25187473