Molecule SMILES: CC(OC=O)C(C)=NO
Rotational constants A, B, C (GHz): 2.28739, 0.9948, 0.83734
Dipole moment mu (Debye): 3.7597
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1428.0138
Zero-point vibrational energy (Hartree): 0.143472
Internal energy at 0 K (Hartree): -476.210033
Internal energy at 298.15 K (Hartree): -476.199506
Enthalpy at 298.15 K (Hartree): -476.198561
Free energy at 298.15 K (Hartree): -476.246897
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -1691.8383100621
Atomization energy at 298.15 K (kcal/mol): -1701.229609756
Atomization enthalpy at 298.15 K (kcal/mol): -1711.30489426
Atomization free energy at 298.15 K (kcal/mol): -1571.5812302841