Molecule SMILES: CCOC(=O)C(=N)OC
Rotational constants A, B, C (GHz): 4.24549, 0.84971, 0.75781
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1545.5056
Zero-point vibrational energy (Hartree): 0.145315
Internal energy at 0 K (Hartree): -476.249574
Internal energy at 298.15 K (Hartree): -476.239499
Enthalpy at 298.15 K (Hartree): -476.238555
Free energy at 298.15 K (Hartree): -476.286451
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1716.6506434311
Atomization energy at 298.15 K (kcal/mol): -1726.325577193
Atomization enthalpy at 298.15 K (kcal/mol): -1736.401489206
Atomization free energy at 298.15 K (kcal/mol): -1596.40172127