Molecule SMILES: CCOC(=N)C(O)C=O
Rotational constants A, B, C (GHz): 3.03974, 0.90698, 0.75826
Dipole moment mu (Debye): 2.4077
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1514.3895
Zero-point vibrational energy (Hartree): 0.144987
Internal energy at 0 K (Hartree): -476.2396
Internal energy at 298.15 K (Hartree): -476.229701
Enthalpy at 298.15 K (Hartree): -476.228757
Free energy at 298.15 K (Hartree): -476.275449
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1710.391868665
Atomization energy at 298.15 K (kcal/mol): -1720.177244011
Atomization enthalpy at 298.15 K (kcal/mol): -1730.253156024
Atomization free energy at 298.15 K (kcal/mol): -1589.497867252