Molecule SMILES: OC1C2C3NC3C(=O)C12
Rotational constants A, B, C (GHz): 2.43647, 1.82941, 1.47236
Dipole moment mu (Debye): 4.4284
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 930.6666
Zero-point vibrational energy (Hartree): 0.126116
Internal energy at 0 K (Hartree): -437.857181
Internal energy at 298.15 K (Hartree): -437.850385
Enthalpy at 298.15 K (Hartree): -437.849441
Free energy at 298.15 K (Hartree): -437.888323
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1607.4389770711
Atomization energy at 298.15 K (kcal/mol): -1617.3950348651
Atomization enthalpy at 298.15 K (kcal/mol): -1626.284954868
Atomization free energy at 298.15 K (kcal/mol): -1497.2182762391