Molecule SMILES: CCOC(=N)NC(=O)C
Rotational constants A, B, C (GHz): 4.39557, 0.74986, 0.64835
Dipole moment mu (Debye): 4.1445
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1737.0486
Zero-point vibrational energy (Hartree): 0.157339
Internal energy at 0 K (Hartree): -456.401611
Internal energy at 298.15 K (Hartree): -456.391095
Enthalpy at 298.15 K (Hartree): -456.390151
Free energy at 298.15 K (Hartree): -456.439017
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -1799.784290769
Atomization energy at 298.15 K (kcal/mol): -1810.0710458061
Atomization enthalpy at 298.15 K (kcal/mol): -1820.7399538241
Atomization free energy at 298.15 K (kcal/mol): -1673.129756736