Molecule SMILES: CN1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 4.38581, 1.32625, 1.23422
Dipole moment mu (Debye): 3.4325
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 990.5088
Zero-point vibrational energy (Hartree): 0.105915
Internal energy at 0 K (Hartree): -378.703423
Internal energy at 298.15 K (Hartree): -378.695495
Enthalpy at 298.15 K (Hartree): -378.694551
Free energy at 298.15 K (Hartree): -378.736153
Heat capacity at 298.15 K (cal/mol K): 27.753
Atomization energy at 0 K (kcal/mol): -1402.874180616
Atomization energy at 298.15 K (kcal/mol): -1410.342165225
Atomization enthalpy at 298.15 K (kcal/mol): -1418.046720727
Atomization free energy at 298.15 K (kcal/mol): -1309.41048012