Molecule SMILES: OCC(COC=N)C=O
Rotational constants A, B, C (GHz): 3.89708, 0.71207, 0.6276
Dipole moment mu (Debye): 3.8122
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1719.898
Zero-point vibrational energy (Hartree): 0.145021
Internal energy at 0 K (Hartree): -476.215705
Internal energy at 298.15 K (Hartree): -476.205508
Enthalpy at 298.15 K (Hartree): -476.204564
Free energy at 298.15 K (Hartree): -476.252797
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1695.3975411101
Atomization energy at 298.15 K (kcal/mol): -1704.995918774
Atomization enthalpy at 298.15 K (kcal/mol): -1715.071830787
Atomization free energy at 298.15 K (kcal/mol): -1575.283533384