Molecule SMILES: C1c2c(onn2)C(=O)N1
Rotational constants A, B, C (GHz): 3.43068, 1.67129, 1.13181
Dipole moment mu (Debye): 4.7856
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 953.6469
Zero-point vibrational energy (Hartree): 0.079021
Internal energy at 0 K (Hartree): -468.802142
Internal energy at 298.15 K (Hartree): -468.795448
Enthalpy at 298.15 K (Hartree): -468.794504
Free energy at 298.15 K (Hartree): -468.83337
Heat capacity at 298.15 K (cal/mol K): 24.733
Atomization energy at 0 K (kcal/mol): -1276.0357864461
Atomization energy at 298.15 K (kcal/mol): -1282.5003841641
Atomization enthalpy at 298.15 K (kcal/mol): -1289.018320147
Atomization free energy at 298.15 K (kcal/mol): -1191.994761094