Molecule SMILES: COCC(OC)C(N)=O
Rotational constants A, B, C (GHz): 2.10425, 1.32362, 0.97082
Dipole moment mu (Debye): 2.5887
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1290.9085
Zero-point vibrational energy (Hartree): 0.16889
Internal energy at 0 K (Hartree): -477.42863
Internal energy at 298.15 K (Hartree): -477.417937
Enthalpy at 298.15 K (Hartree): -477.416993
Free energy at 298.15 K (Hartree): -477.465221
Heat capacity at 298.15 K (cal/mol K): 37.191
Atomization energy at 0 K (kcal/mol): -1828.6672750211
Atomization energy at 298.15 K (kcal/mol): -1839.731513709
Atomization enthalpy at 298.15 K (kcal/mol): -1850.993417732
Atomization free energy at 298.15 K (kcal/mol): -1694.867923514