Molecule SMILES: COC(CO)C(C)=NO
Rotational constants A, B, C (GHz): 2.28509, 1.01601, 0.85927
Dipole moment mu (Debye): 2.1779
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1432.2534
Zero-point vibrational energy (Hartree): 0.167357
Internal energy at 0 K (Hartree): -477.368097
Internal energy at 298.15 K (Hartree): -477.357139
Enthalpy at 298.15 K (Hartree): -477.356195
Free energy at 298.15 K (Hartree): -477.404696
Heat capacity at 298.15 K (cal/mol K): 38.399
Atomization energy at 0 K (kcal/mol): -1790.6822727241
Atomization energy at 298.15 K (kcal/mol): -1801.580221527
Atomization enthalpy at 298.15 K (kcal/mol): -1812.84212555
Atomization free energy at 298.15 K (kcal/mol): -1656.887941289