Molecule SMILES: CC1C(NC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.70584, 1.23891, 0.94659
Dipole moment mu (Debye): 5.727
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1232.2054
Zero-point vibrational energy (Hartree): 0.134821
Internal energy at 0 K (Hartree): -455.203795
Internal energy at 298.15 K (Hartree): -455.194094
Enthalpy at 298.15 K (Hartree): -455.19315
Free energy at 298.15 K (Hartree): -455.239904
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1675.9955903391
Atomization energy at 298.15 K (kcal/mol): -1685.016659723
Atomization enthalpy at 298.15 K (kcal/mol): -1694.499575731
Atomization free energy at 298.15 K (kcal/mol): -1561.898138905