Molecule SMILES: OC1C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 3.3634, 2.43306, 1.81754
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 721.1426
Zero-point vibrational energy (Hartree): 0.095894
Internal energy at 0 K (Hartree): -398.546558
Internal energy at 298.15 K (Hartree): -398.540316
Enthalpy at 298.15 K (Hartree): -398.539372
Free energy at 298.15 K (Hartree): -398.576875
Heat capacity at 298.15 K (cal/mol K): 23.821
Atomization energy at 0 K (kcal/mol): -1316.710919826
Atomization energy at 298.15 K (kcal/mol): -1324.3483318651
Atomization enthalpy at 298.15 K (kcal/mol): -1331.459891362
Atomization free energy at 298.15 K (kcal/mol): -1228.470604246