Molecule SMILES: c1[nH]c2c(n1)[nH]c(=O)o2
Rotational constants A, B, C (GHz): 5.37721, 1.37138, 1.09271
Dipole moment mu (Debye): 3.7903
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 982.169
Zero-point vibrational energy (Hartree): 0.080425
Internal energy at 0 K (Hartree): -468.857352
Internal energy at 298.15 K (Hartree): -468.850659
Enthalpy at 298.15 K (Hartree): -468.849715
Free energy at 298.15 K (Hartree): -468.888852
Heat capacity at 298.15 K (cal/mol K): 24.908
Atomization energy at 0 K (kcal/mol): -1310.680558336
Atomization energy at 298.15 K (kcal/mol): -1317.1457835631
Atomization enthalpy at 298.15 K (kcal/mol): -1323.663719546
Atomization free energy at 298.15 K (kcal/mol): -1226.810215432