Molecule SMILES: COC(COC=N)C=O
Rotational constants A, B, C (GHz): 2.10996, 1.11682, 0.87387
Dipole moment mu (Debye): 4.6711
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1380.4884
Zero-point vibrational energy (Hartree): 0.144046
Internal energy at 0 K (Hartree): -476.204467
Internal energy at 298.15 K (Hartree): -476.194188
Enthalpy at 298.15 K (Hartree): -476.193243
Free energy at 298.15 K (Hartree): -476.241247
Heat capacity at 298.15 K (cal/mol K): 34.454
Atomization energy at 0 K (kcal/mol): -1688.3455949681
Atomization energy at 298.15 K (kcal/mol): -1697.892516894
Atomization enthalpy at 298.15 K (kcal/mol): -1707.967801398
Atomization free energy at 298.15 K (kcal/mol): -1568.035804434