Molecule SMILES: COCC(=O)OC(C)=N
Rotational constants A, B, C (GHz): 4.75648, 0.72956, 0.68809
Dipole moment mu (Debye): 2.4358
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1679.5408
Zero-point vibrational energy (Hartree): 0.143806
Internal energy at 0 K (Hartree): -476.242046
Internal energy at 298.15 K (Hartree): -476.231609
Enthalpy at 298.15 K (Hartree): -476.230665
Free energy at 298.15 K (Hartree): -476.279229
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1711.9267556791
Atomization energy at 298.15 K (kcal/mol): -1721.374531183
Atomization enthalpy at 298.15 K (kcal/mol): -1731.450443196
Atomization free energy at 298.15 K (kcal/mol): -1591.869851272