Molecule SMILES: COCC(O)C(=N)OC
Rotational constants A, B, C (GHz): 3.36542, 0.86979, 0.73214
Dipole moment mu (Debye): 3.8824
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1577.8141
Zero-point vibrational energy (Hartree): 0.16835
Internal energy at 0 K (Hartree): -477.406903
Internal energy at 298.15 K (Hartree): -477.396246
Enthalpy at 298.15 K (Hartree): -477.395302
Free energy at 298.15 K (Hartree): -477.4436
Heat capacity at 298.15 K (cal/mol K): 37.061
Atomization energy at 0 K (kcal/mol): -1815.0333869781
Atomization energy at 298.15 K (kcal/mol): -1826.1202159901
Atomization enthalpy at 298.15 K (kcal/mol): -1837.3821200131
Atomization free energy at 298.15 K (kcal/mol): -1681.300551425