Molecule SMILES: COC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.14664, 1.3876, 1.2322
Dipole moment mu (Debye): 3.2992
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1047.6527
Zero-point vibrational energy (Hartree): 0.123949
Internal energy at 0 K (Hartree): -437.811348
Internal energy at 298.15 K (Hartree): -437.803617
Enthalpy at 298.15 K (Hartree): -437.802673
Free energy at 298.15 K (Hartree): -437.843984
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1578.6783570741
Atomization energy at 298.15 K (kcal/mol): -1588.047693953
Atomization enthalpy at 298.15 K (kcal/mol): -1596.9376139561
Atomization free energy at 298.15 K (kcal/mol): -1469.395154688