Molecule SMILES: CN1CC(OC1=O)C#N
Rotational constants A, B, C (GHz): 3.5245, 1.15967, 0.93267
Dipole moment mu (Debye): 5.0656
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1202.5929
Zero-point vibrational energy (Hartree): 0.113357
Internal energy at 0 K (Hartree): -453.999804
Internal energy at 298.15 K (Hartree): -453.991448
Enthalpy at 298.15 K (Hartree): -453.990504
Free energy at 298.15 K (Hartree): -454.033488
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1548.332021834
Atomization energy at 298.15 K (kcal/mol): -1556.419985335
Atomization enthalpy at 298.15 K (kcal/mol): -1564.716909333
Atomization free energy at 298.15 K (kcal/mol): -1446.083822847