Molecule SMILES: CN=COC(CO)C=O
Rotational constants A, B, C (GHz): 2.89341, 0.90319, 0.77088
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1522.8506
Zero-point vibrational energy (Hartree): 0.143767
Internal energy at 0 K (Hartree): -476.212026
Internal energy at 298.15 K (Hartree): -476.20177
Enthalpy at 298.15 K (Hartree): -476.200826
Free energy at 298.15 K (Hartree): -476.248146
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1693.088935499
Atomization energy at 298.15 K (kcal/mol): -1702.650290132
Atomization enthalpy at 298.15 K (kcal/mol): -1712.726202145
Atomization free energy at 298.15 K (kcal/mol): -1572.364989025