Molecule SMILES: CCOC(=N)C(=O)CO
Rotational constants A, B, C (GHz): 3.2895, 0.89119, 0.7477
Dipole moment mu (Debye): 2.4419
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1522.7268
Zero-point vibrational energy (Hartree): 0.145194
Internal energy at 0 K (Hartree): -476.241244
Internal energy at 298.15 K (Hartree): -476.231257
Enthalpy at 298.15 K (Hartree): -476.230313
Free energy at 298.15 K (Hartree): -476.277007
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -1711.423493461
Atomization energy at 298.15 K (kcal/mol): -1721.153648015
Atomization enthalpy at 298.15 K (kcal/mol): -1731.229560028
Atomization free energy at 298.15 K (kcal/mol): -1590.4755262741