Molecule SMILES: c1c([nH]cn1)OC=O
Rotational constants A, B, C (GHz): 7.81162, 1.20657, 1.07978
Dipole moment mu (Debye): 2.8525
Isotropic polarizability alpha (Bohr^3): 57.89
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1000.5416
Zero-point vibrational energy (Hartree): 0.085025
Internal energy at 0 K (Hartree): -414.705457
Internal energy at 298.15 K (Hartree): -414.698786
Enthalpy at 298.15 K (Hartree): -414.697842
Free energy at 298.15 K (Hartree): -414.737051
Heat capacity at 298.15 K (cal/mol K): 23.44
Atomization energy at 0 K (kcal/mol): -1267.8173010731
Atomization energy at 298.15 K (kcal/mol): -1274.296331498
Atomization enthalpy at 298.15 K (kcal/mol): -1280.81489499
Atomization free energy at 298.15 K (kcal/mol): -1186.755688453