Molecule SMILES: CC12COC1=NCC2O
Rotational constants A, B, C (GHz): 2.55612, 1.70645, 1.2845
Dipole moment mu (Debye): 3.2318
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1016.1271
Zero-point vibrational energy (Hartree): 0.147929
Internal energy at 0 K (Hartree): -439.055935
Internal energy at 298.15 K (Hartree): -439.047771
Enthalpy at 298.15 K (Hartree): -439.046827
Free energy at 298.15 K (Hartree): -439.088172
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1731.816280943
Atomization energy at 298.15 K (kcal/mol): -1742.691011913
Atomization enthalpy at 298.15 K (kcal/mol): -1752.766923926
Atomization free energy at 298.15 K (kcal/mol): -1608.911740694