Molecule SMILES: CC12CN1C(=O)C2C#N
Rotational constants A, B, C (GHz): 2.09815, 1.72469, 1.17594
Dipole moment mu (Debye): 4.3876
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1058.6197
Zero-point vibrational energy (Hartree): 0.111749
Internal energy at 0 K (Hartree): -416.803768
Internal energy at 298.15 K (Hartree): -416.79561
Enthalpy at 298.15 K (Hartree): -416.794666
Free energy at 298.15 K (Hartree): -416.836682
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1561.993520273
Atomization energy at 298.15 K (kcal/mol): -1570.2063580651
Atomization enthalpy at 298.15 K (kcal/mol): -1578.503282063
Atomization free energy at 298.15 K (kcal/mol): -1459.518163028