Molecule SMILES: CN1C2CC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.21929, 1.62912, 1.2355
Dipole moment mu (Debye): 5.474
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1044.5948
Zero-point vibrational energy (Hartree): 0.111463
Internal energy at 0 K (Hartree): -416.783252
Internal energy at 298.15 K (Hartree): -416.775067
Enthalpy at 298.15 K (Hartree): -416.774123
Free energy at 298.15 K (Hartree): -416.816169
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1549.119545629
Atomization energy at 298.15 K (kcal/mol): -1557.315440678
Atomization enthalpy at 298.15 K (kcal/mol): -1565.612364676
Atomization free energy at 298.15 K (kcal/mol): -1446.646070911