Molecule SMILES: COC1C2CN(C=O)C12
Rotational constants A, B, C (GHz): 2.57827, 1.38333, 1.13077
Dipole moment mu (Debye): 4.682
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1139.3767
Zero-point vibrational energy (Hartree): 0.147012
Internal energy at 0 K (Hartree): -439.050918
Internal energy at 298.15 K (Hartree): -439.042333
Enthalpy at 298.15 K (Hartree): -439.041389
Free energy at 298.15 K (Hartree): -439.084736
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1728.6680682901
Atomization energy at 298.15 K (kcal/mol): -1739.2786179711
Atomization enthalpy at 298.15 K (kcal/mol): -1749.354529984
Atomization free energy at 298.15 K (kcal/mol): -1606.7556197701