Molecule SMILES: OC12C(C#N)C1N1CC21
Rotational constants A, B, C (GHz): 2.49215, 1.6745, 1.24366
Dipole moment mu (Debye): 2.8554
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 997.6863
Zero-point vibrational energy (Hartree): 0.112112
Internal energy at 0 K (Hartree): -416.714774
Internal energy at 298.15 K (Hartree): -416.707235
Enthalpy at 298.15 K (Hartree): -416.70629
Free energy at 298.15 K (Hartree): -416.746592
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1506.148984327
Atomization energy at 298.15 K (kcal/mol): -1514.7502501901
Atomization enthalpy at 298.15 K (kcal/mol): -1523.0465466791
Atomization free energy at 298.15 K (kcal/mol): -1402.985877218