Molecule SMILES: CC12NC1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.72904, 1.63699, 1.17219
Dipole moment mu (Debye): 2.9616
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1021.719
Zero-point vibrational energy (Hartree): 0.113631
Internal energy at 0 K (Hartree): -453.997365
Internal energy at 298.15 K (Hartree): -453.9897
Enthalpy at 298.15 K (Hartree): -453.988756
Free energy at 298.15 K (Hartree): -454.029473
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1546.801527383
Atomization energy at 298.15 K (kcal/mol): -1555.3230996031
Atomization enthalpy at 298.15 K (kcal/mol): -1563.620023601
Atomization free energy at 298.15 K (kcal/mol): -1443.564374212