Molecule SMILES: c1nc2c(o1)NC(=O)C2
Rotational constants A, B, C (GHz): 5.05348, 1.32298, 1.05566
Dipole moment mu (Debye): 2.3335
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1023.8204
Zero-point vibrational energy (Hartree): 0.091166
Internal energy at 0 K (Hartree): -452.795377
Internal energy at 298.15 K (Hartree): -452.78858
Enthalpy at 298.15 K (Hartree): -452.787636
Free energy at 298.15 K (Hartree): -452.826916
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1420.394859405
Atomization energy at 298.15 K (kcal/mol): -1427.684003949
Atomization enthalpy at 298.15 K (kcal/mol): -1434.794935937
Atomization free energy at 298.15 K (kcal/mol): -1330.1716153851