Molecule SMILES: c1cc(n(c1)C=O)C=O
Rotational constants A, B, C (GHz): 2.69572, 1.4081, 0.92495
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1158.6691
Zero-point vibrational energy (Hartree): 0.101497
Internal energy at 0 K (Hartree): -436.751331
Internal energy at 298.15 K (Hartree): -436.743721
Enthalpy at 298.15 K (Hartree): -436.742777
Free energy at 298.15 K (Hartree): -436.783874
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1541.359769335
Atomization energy at 298.15 K (kcal/mol): -1549.0279293151
Atomization enthalpy at 298.15 K (kcal/mol): -1556.731857308
Atomization free energy at 298.15 K (kcal/mol): -1445.389170384