Molecule SMILES: CCOC(=N)C(=O)NC
Rotational constants A, B, C (GHz): 2.76151, 0.9643, 0.72445
Dipole moment mu (Debye): 4.0931
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1573.2239
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -456.390507
Internal energy at 298.15 K (Hartree): -456.38005
Enthalpy at 298.15 K (Hartree): -456.379106
Free energy at 298.15 K (Hartree): -456.427129
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1792.8164308331
Atomization energy at 298.15 K (kcal/mol): -1803.140208901
Atomization enthalpy at 298.15 K (kcal/mol): -1813.809116919
Atomization free energy at 298.15 K (kcal/mol): -1665.669929744