Molecule SMILES: N=C1CC(O1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.42465, 1.45428, 1.05867
Dipole moment mu (Debye): 2.4273
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.3159
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1081.8616
Zero-point vibrational energy (Hartree): 0.076639
Internal energy at 0 K (Hartree): -431.667173
Internal energy at 298.15 K (Hartree): -431.659324
Enthalpy at 298.15 K (Hartree): -431.65838
Free energy at 298.15 K (Hartree): -431.700054
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1328.017376988
Atomization energy at 298.15 K (kcal/mol): -1333.75782932
Atomization enthalpy at 298.15 K (kcal/mol): -1340.2757653031
Atomization free energy at 298.15 K (kcal/mol): -1245.269647685