Molecule SMILES: CC(COC=N)OC=O
Rotational constants A, B, C (GHz): 2.23715, 1.00292, 0.79616
Dipole moment mu (Debye): 4.1749
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1458.618
Zero-point vibrational energy (Hartree): 0.144772
Internal energy at 0 K (Hartree): -476.239876
Internal energy at 298.15 K (Hartree): -476.229762
Enthalpy at 298.15 K (Hartree): -476.228818
Free energy at 298.15 K (Hartree): -476.276842
Heat capacity at 298.15 K (cal/mol K): 34.14
Atomization energy at 0 K (kcal/mol): -1710.565061149
Atomization energy at 298.15 K (kcal/mol): -1720.21552206
Atomization enthalpy at 298.15 K (kcal/mol): -1730.291434073
Atomization free energy at 298.15 K (kcal/mol): -1590.3719872891