Molecule SMILES: O=C1C2C3NC(=O)C1C23
Rotational constants A, B, C (GHz): 2.70356, 1.94824, 1.39024
Dipole moment mu (Debye): 5.2467
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 893.9008
Zero-point vibrational energy (Hartree): 0.102508
Internal energy at 0 K (Hartree): -436.70679
Internal energy at 298.15 K (Hartree): -436.70029
Enthalpy at 298.15 K (Hartree): -436.699346
Free energy at 298.15 K (Hartree): -436.737701
Heat capacity at 298.15 K (cal/mol K): 25.884
Atomization energy at 0 K (kcal/mol): -1513.4098909661
Atomization energy at 298.15 K (kcal/mol): -1521.774585936
Atomization enthalpy at 298.15 K (kcal/mol): -1529.478513929
Atomization free energy at 298.15 K (kcal/mol): -1416.4151973271