Molecule SMILES: CC(O)COC=N
Rotational constants A, B, C (GHz): 6.05897, 1.28038, 1.17601
Dipole moment mu (Debye): 2.254
Isotropic polarizability alpha (Bohr^3): 59.53
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1011.4441
Zero-point vibrational energy (Hartree): 0.134919
Internal energy at 0 K (Hartree): -362.906662
Internal energy at 298.15 K (Hartree): -362.898251
Enthalpy at 298.15 K (Hartree): -362.897307
Free energy at 298.15 K (Hartree): -362.940129
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1445.842231882
Atomization energy at 298.15 K (kcal/mol): -1454.783607623
Atomization enthalpy at 298.15 K (kcal/mol): -1463.674782644
Atomization free energy at 298.15 K (kcal/mol): -1341.963764513