Molecule SMILES: c1cc(=O)nc[nH]c1=O
Rotational constants A, B, C (GHz): 3.39399, 1.3962, 1.03949
Dipole moment mu (Debye): 2.8656
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1056.4855
Zero-point vibrational energy (Hartree): 0.091313
Internal energy at 0 K (Hartree): -452.807409
Internal energy at 298.15 K (Hartree): -452.800311
Enthalpy at 298.15 K (Hartree): -452.799367
Free energy at 298.15 K (Hartree): -452.839539
Heat capacity at 298.15 K (cal/mol K): 26.135
Atomization energy at 0 K (kcal/mol): -1427.945047693
Atomization energy at 298.15 K (kcal/mol): -1435.0453120281
Atomization enthalpy at 298.15 K (kcal/mol): -1442.156244016
Atomization free energy at 298.15 K (kcal/mol): -1338.092661492