Molecule SMILES: O=CC1OC11CNC1=O
Rotational constants A, B, C (GHz): 3.35383, 1.06464, 0.97476
Dipole moment mu (Debye): 4.0616
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1195.9596
Zero-point vibrational energy (Hartree): 0.099019
Internal energy at 0 K (Hartree): -473.816574
Internal energy at 298.15 K (Hartree): -473.808375
Enthalpy at 298.15 K (Hartree): -473.80743
Free energy at 298.15 K (Hartree): -473.850051
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1445.6244862591
Atomization energy at 298.15 K (kcal/mol): -1452.922415929
Atomization enthalpy at 298.15 K (kcal/mol): -1460.625716413
Atomization free energy at 298.15 K (kcal/mol): -1349.9839570421