Molecule SMILES: COC(CO)C(=N)OC
Rotational constants A, B, C (GHz): 2.38458, 1.14823, 0.86211
Dipole moment mu (Debye): 3.7177
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1401.3985
Zero-point vibrational energy (Hartree): 0.168741
Internal energy at 0 K (Hartree): -477.402049
Internal energy at 298.15 K (Hartree): -477.391547
Enthalpy at 298.15 K (Hartree): -477.390603
Free energy at 298.15 K (Hartree): -477.438984
Heat capacity at 298.15 K (cal/mol K): 36.499
Atomization energy at 0 K (kcal/mol): -1811.9874582921
Atomization energy at 298.15 K (kcal/mol): -1823.171551199
Atomization enthalpy at 298.15 K (kcal/mol): -1834.433455222
Atomization free energy at 298.15 K (kcal/mol): -1678.4039698811