Molecule SMILES: CC(=N)OC(=O)C#N
Rotational constants A, B, C (GHz): 4.82871, 1.23236, 1.15205
Dipole moment mu (Debye): 4.7958
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.3083
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1017.4218
Zero-point vibrational energy (Hartree): 0.081658
Internal energy at 0 K (Hartree): -414.690227
Internal energy at 298.15 K (Hartree): -414.68211
Enthalpy at 298.15 K (Hartree): -414.681166
Free energy at 298.15 K (Hartree): -414.723802
Heat capacity at 298.15 K (cal/mol K): 27.082
Atomization energy at 0 K (kcal/mol): -1258.260339003
Atomization energy at 298.15 K (kcal/mol): -1263.831991414
Atomization enthalpy at 298.15 K (kcal/mol): -1270.350554906
Atomization free energy at 298.15 K (kcal/mol): -1178.441821712