Molecule SMILES: c1c(c(n[nH]1)OC=O)N
Rotational constants A, B, C (GHz): 3.29393, 1.17204, 0.88039
Dipole moment mu (Debye): 5.2822
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1221.8689
Zero-point vibrational energy (Hartree): 0.101822
Internal energy at 0 K (Hartree): -470.032469
Internal energy at 298.15 K (Hartree): -470.024152
Enthalpy at 298.15 K (Hartree): -470.023208
Free energy at 298.15 K (Hartree): -470.065999
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1420.225431975
Atomization energy at 298.15 K (kcal/mol): -1427.448688074
Atomization enthalpy at 298.15 K (kcal/mol): -1435.152616067
Atomization free energy at 298.15 K (kcal/mol): -1324.257970569