Molecule SMILES: CC12C(O)CC1NC2=O
Rotational constants A, B, C (GHz): 2.05139, 1.6488, 1.58291
Dipole moment mu (Debye): 4.6868
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1007.7793
Zero-point vibrational energy (Hartree): 0.146924
Internal energy at 0 K (Hartree): -439.091139
Internal energy at 298.15 K (Hartree): -439.08242
Enthalpy at 298.15 K (Hartree): -439.081476
Free energy at 298.15 K (Hartree): -439.124279
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1753.9071077791
Atomization energy at 298.15 K (kcal/mol): -1764.433571254
Atomization enthalpy at 298.15 K (kcal/mol): -1774.509483267
Atomization free energy at 298.15 K (kcal/mol): -1631.569208157