Molecule SMILES: CC(=N)OC(CN)C#N
Rotational constants A, B, C (GHz): 1.88114, 1.31828, 0.86692
Dipole moment mu (Debye): 4.5139
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1362.3437
Zero-point vibrational energy (Hartree): 0.146321
Internal energy at 0 K (Hartree): -435.274627
Internal energy at 298.15 K (Hartree): -435.264462
Enthalpy at 298.15 K (Hartree): -435.263518
Free energy at 298.15 K (Hartree): -435.310466
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -1708.1723693321
Atomization energy at 298.15 K (kcal/mol): -1717.790827284
Atomization enthalpy at 298.15 K (kcal/mol): -1727.866739297
Atomization free energy at 298.15 K (kcal/mol): -1587.167926335