Molecule SMILES: CN=CN(C)C(=O)OC
Rotational constants A, B, C (GHz): 4.22835, 0.83626, 0.70744
Dipole moment mu (Debye): 1.5769
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1608.3434
Zero-point vibrational energy (Hartree): 0.157276
Internal energy at 0 K (Hartree): -456.387477
Internal energy at 298.15 K (Hartree): -456.376835
Enthalpy at 298.15 K (Hartree): -456.375891
Free energy at 298.15 K (Hartree): -456.423833
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -1790.915078563
Atomization energy at 298.15 K (kcal/mol): -1801.1227674661
Atomization enthalpy at 298.15 K (kcal/mol): -1811.7916754841
Atomization free energy at 298.15 K (kcal/mol): -1663.60166008