Molecule SMILES: CC12COC=NC1C2O
Rotational constants A, B, C (GHz): 2.37304, 1.71024, 1.52105
Dipole moment mu (Debye): 2.7104
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 979.6002
Zero-point vibrational energy (Hartree): 0.148383
Internal energy at 0 K (Hartree): -439.075797
Internal energy at 298.15 K (Hartree): -439.067695
Enthalpy at 298.15 K (Hartree): -439.066751
Free energy at 298.15 K (Hartree): -439.107904
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1744.2798647011
Atomization energy at 298.15 K (kcal/mol): -1755.193501229
Atomization enthalpy at 298.15 K (kcal/mol): -1765.269413242
Atomization free energy at 298.15 K (kcal/mol): -1621.293748282