Molecule SMILES: CC(=O)NC(=NC)OC
Rotational constants A, B, C (GHz): 2.7185, 1.08649, 0.85705
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1408.3216
Zero-point vibrational energy (Hartree): 0.15647
Internal energy at 0 K (Hartree): -456.376523
Internal energy at 298.15 K (Hartree): -456.365628
Enthalpy at 298.15 K (Hartree): -456.364684
Free energy at 298.15 K (Hartree): -456.413784
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -1784.0413449771
Atomization energy at 298.15 K (kcal/mol): -1794.0902741031
Atomization enthalpy at 298.15 K (kcal/mol): -1804.759182121
Atomization free energy at 298.15 K (kcal/mol): -1657.295822139