Molecule SMILES: CCOC(=O)C(=N)NC
Rotational constants A, B, C (GHz): 4.39144, 0.8019, 0.68682
Dipole moment mu (Debye): 1.4422
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1666.5506
Zero-point vibrational energy (Hartree): 0.157414
Internal energy at 0 K (Hartree): -456.384486
Internal energy at 298.15 K (Hartree): -456.373849
Enthalpy at 298.15 K (Hartree): -456.372905
Free energy at 298.15 K (Hartree): -456.4217
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -1789.0381991441
Atomization energy at 298.15 K (kcal/mol): -1799.249025592
Atomization enthalpy at 298.15 K (kcal/mol): -1809.9179336101
Atomization free energy at 298.15 K (kcal/mol): -1662.263183383