Molecule SMILES: CC12C(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.55965, 2.2727, 1.76223
Dipole moment mu (Debye): 4.6818
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 817.4369
Zero-point vibrational energy (Hartree): 0.118197
Internal energy at 0 K (Hartree): -399.787266
Internal energy at 298.15 K (Hartree): -399.779639
Enthalpy at 298.15 K (Hartree): -399.778695
Free energy at 298.15 K (Hartree): -399.818898
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1467.414736284
Atomization energy at 298.15 K (kcal/mol): -1475.960153846
Atomization enthalpy at 298.15 K (kcal/mol): -1484.2577053531
Atomization free energy at 298.15 K (kcal/mol): -1366.628633267