Molecule SMILES: CC12COC1=NCC2=O
Rotational constants A, B, C (GHz): 2.47043, 1.78546, 1.37204
Dipole moment mu (Debye): 2.6141
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 968.2792
Zero-point vibrational energy (Hartree): 0.124227
Internal energy at 0 K (Hartree): -437.872809
Internal energy at 298.15 K (Hartree): -437.865076
Enthalpy at 298.15 K (Hartree): -437.864132
Free energy at 298.15 K (Hartree): -437.904974
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1617.2456877231
Atomization energy at 298.15 K (kcal/mol): -1626.613769584
Atomization enthalpy at 298.15 K (kcal/mol): -1635.503689587
Atomization free energy at 298.15 K (kcal/mol): -1507.666928598