Molecule SMILES: CN=C(N(C)C=O)OC
Rotational constants A, B, C (GHz): 2.15514, 1.30198, 0.89094
Dipole moment mu (Debye): 2.6072
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1337.854
Zero-point vibrational energy (Hartree): 0.15714
Internal energy at 0 K (Hartree): -456.364665
Internal energy at 298.15 K (Hartree): -456.354187
Enthalpy at 298.15 K (Hartree): -456.353242
Free energy at 298.15 K (Hartree): -456.400477
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -1776.600343255
Atomization energy at 298.15 K (kcal/mol): -1786.9109436341
Atomization enthalpy at 298.15 K (kcal/mol): -1797.579224143
Atomization free energy at 298.15 K (kcal/mol): -1648.9455598761