Molecule SMILES: Cc1c([nH]nn1)OC=O
Rotational constants A, B, C (GHz): 3.31047, 1.1781, 0.90506
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1201.2604
Zero-point vibrational energy (Hartree): 0.100303
Internal energy at 0 K (Hartree): -470.018163
Internal energy at 298.15 K (Hartree): -470.009823
Enthalpy at 298.15 K (Hartree): -470.008879
Free energy at 298.15 K (Hartree): -470.052394
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1411.248288221
Atomization energy at 298.15 K (kcal/mol): -1418.457111613
Atomization enthalpy at 298.15 K (kcal/mol): -1426.161039606
Atomization free energy at 298.15 K (kcal/mol): -1315.720710624