Molecule SMILES: c1nc2c(o1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.39415, 1.69036, 1.13644
Dipole moment mu (Debye): 2.8878
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 966.8537
Zero-point vibrational energy (Hartree): 0.092397
Internal energy at 0 K (Hartree): -452.800117
Internal energy at 298.15 K (Hartree): -452.793462
Enthalpy at 298.15 K (Hartree): -452.792518
Free energy at 298.15 K (Hartree): -452.831656
Heat capacity at 298.15 K (cal/mol K): 24.556
Atomization energy at 0 K (kcal/mol): -1423.369252065
Atomization energy at 298.15 K (kcal/mol): -1430.747502887
Atomization enthalpy at 298.15 K (kcal/mol): -1437.858434875
Atomization free energy at 298.15 K (kcal/mol): -1333.146008045