Molecule SMILES: OC12C3C1C1(C=O)C2N31
Rotational constants A, B, C (GHz): 4.70512, 1.19796, 1.18128
Dipole moment mu (Debye): 3.8268
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1031.8243
Zero-point vibrational energy (Hartree): 0.098742
Internal energy at 0 K (Hartree): -436.553942
Internal energy at 298.15 K (Hartree): -436.546616
Enthalpy at 298.15 K (Hartree): -436.545672
Free energy at 298.15 K (Hartree): -436.585896
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1417.4963953341
Atomization energy at 298.15 K (kcal/mol): -1425.34276787
Atomization enthalpy at 298.15 K (kcal/mol): -1433.0466958631
Atomization free energy at 298.15 K (kcal/mol): -1321.156193582