Molecule SMILES: CC(CO)(OC=N)C=O
Rotational constants A, B, C (GHz): 2.83616, 1.02572, 0.92792
Dipole moment mu (Debye): 3.1307
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1317.7544
Zero-point vibrational energy (Hartree): 0.143974
Internal energy at 0 K (Hartree): -476.217868
Internal energy at 298.15 K (Hartree): -476.207728
Enthalpy at 298.15 K (Hartree): -476.206783
Free energy at 298.15 K (Hartree): -476.253536
Heat capacity at 298.15 K (cal/mol K): 35.632
Atomization energy at 0 K (kcal/mol): -1696.7548430771
Atomization energy at 298.15 K (kcal/mol): -1706.388988754
Atomization enthalpy at 298.15 K (kcal/mol): -1716.464273258
Atomization free energy at 298.15 K (kcal/mol): -1575.747262535