Molecule SMILES: CCN1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 1.9204, 1.48702, 0.96374
Dipole moment mu (Debye): 3.019
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1239.3253
Zero-point vibrational energy (Hartree): 0.13553
Internal energy at 0 K (Hartree): -418.045758
Internal energy at 298.15 K (Hartree): -418.036635
Enthalpy at 298.15 K (Hartree): -418.035691
Free energy at 298.15 K (Hartree): -418.080775
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1713.501803269
Atomization energy at 298.15 K (kcal/mol): -1722.886200364
Atomization enthalpy at 298.15 K (kcal/mol): -1732.369116372
Atomization free energy at 298.15 K (kcal/mol): -1598.9751356791