Molecule SMILES: COCC1CN(C1)C=O
Rotational constants A, B, C (GHz): 5.49584, 0.66461, 0.64472
Dipole moment mu (Debye): 4.2284
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1762.7113
Zero-point vibrational energy (Hartree): 0.169941
Internal energy at 0 K (Hartree): -440.280825
Internal energy at 298.15 K (Hartree): -440.27092
Enthalpy at 298.15 K (Hartree): -440.269976
Free energy at 298.15 K (Hartree): -440.317926
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1872.594160039
Atomization energy at 298.15 K (kcal/mol): -1884.153503328
Atomization enthalpy at 298.15 K (kcal/mol): -1895.415407351
Atomization free energy at 298.15 K (kcal/mol): -1739.370861794