Molecule SMILES: CC(COC=N)C=O
Rotational constants A, B, C (GHz): 4.65742, 0.955, 0.82445
Dipole moment mu (Debye): 1.12
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1344.3075
Zero-point vibrational energy (Hartree): 0.139434
Internal energy at 0 K (Hartree): -401.005747
Internal energy at 298.15 K (Hartree): -400.996353
Enthalpy at 298.15 K (Hartree): -400.995408
Free energy at 298.15 K (Hartree): -401.041345
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1604.170910199
Atomization energy at 298.15 K (kcal/mol): -1613.384624846
Atomization enthalpy at 298.15 K (kcal/mol): -1622.867540854
Atomization free energy at 298.15 K (kcal/mol): -1492.502546104