Molecule SMILES: OCC(=O)COC=N
Rotational constants A, B, C (GHz): 6.47419, 0.94677, 0.85267
Dipole moment mu (Debye): 5.5214
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1283.0869
Zero-point vibrational energy (Hartree): 0.115845
Internal energy at 0 K (Hartree): -436.925215
Internal energy at 298.15 K (Hartree): -436.916218
Enthalpy at 298.15 K (Hartree): -436.915274
Free energy at 298.15 K (Hartree): -436.959945
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1417.303122562
Atomization energy at 298.15 K (kcal/mol): -1424.988225285
Atomization enthalpy at 298.15 K (kcal/mol): -1433.2857767921
Atomization free energy at 298.15 K (kcal/mol): -1318.205018755