Molecule SMILES: c1cc(=O)nn[nH]c1=O
Rotational constants A, B, C (GHz): 3.27887, 1.47273, 1.10165
Dipole moment mu (Debye): 2.2046
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1005.9959
Zero-point vibrational energy (Hartree): 0.077778
Internal energy at 0 K (Hartree): -468.790703
Internal energy at 298.15 K (Hartree): -468.783571
Enthalpy at 298.15 K (Hartree): -468.782627
Free energy at 298.15 K (Hartree): -468.822827
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1268.857710995
Atomization energy at 298.15 K (kcal/mol): -1275.047459771
Atomization enthalpy at 298.15 K (kcal/mol): -1281.565395754
Atomization free energy at 298.15 K (kcal/mol): -1185.378933707