Molecule SMILES: CC(=O)CN=C(N)OC
Rotational constants A, B, C (GHz): 3.0096, 0.98655, 0.84434
Dipole moment mu (Debye): 1.072
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1421.4802
Zero-point vibrational energy (Hartree): 0.157464
Internal energy at 0 K (Hartree): -456.374305
Internal energy at 298.15 K (Hartree): -456.364105
Enthalpy at 298.15 K (Hartree): -456.363161
Free energy at 298.15 K (Hartree): -456.409962
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -1782.649530015
Atomization energy at 298.15 K (kcal/mol): -1793.134577896
Atomization enthalpy at 298.15 K (kcal/mol): -1803.803485914
Atomization free energy at 298.15 K (kcal/mol): -1654.897482741