Molecule SMILES: COCC(=N)OC(C)=O
Rotational constants A, B, C (GHz): 2.77033, 0.99825, 0.84763
Dipole moment mu (Debye): 2.2905
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1418.8729
Zero-point vibrational energy (Hartree): 0.144229
Internal energy at 0 K (Hartree): -476.247582
Internal energy at 298.15 K (Hartree): -476.237151
Enthalpy at 298.15 K (Hartree): -476.236207
Free energy at 298.15 K (Hartree): -476.285244
Heat capacity at 298.15 K (cal/mol K): 34.784
Atomization energy at 0 K (kcal/mol): -1715.4006455031
Atomization energy at 298.15 K (kcal/mol): -1724.852186061
Atomization enthalpy at 298.15 K (kcal/mol): -1734.928098074
Atomization free energy at 298.15 K (kcal/mol): -1595.644317907