Molecule SMILES: OC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.49121, 2.1974, 1.79361
Dipole moment mu (Debye): 3.2723
Isotropic polarizability alpha (Bohr^3): 57.68
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 738.2544
Zero-point vibrational energy (Hartree): 0.095949
Internal energy at 0 K (Hartree): -398.532115
Internal energy at 298.15 K (Hartree): -398.525913
Enthalpy at 298.15 K (Hartree): -398.524969
Free energy at 298.15 K (Hartree): -398.562314
Heat capacity at 298.15 K (cal/mol K): 24.291
Atomization energy at 0 K (kcal/mol): -1307.647807339
Atomization energy at 298.15 K (kcal/mol): -1315.3103197381
Atomization enthalpy at 298.15 K (kcal/mol): -1322.421879235
Atomization free energy at 298.15 K (kcal/mol): -1219.333445697