Molecule SMILES: c1c(cn[nH]1)OC=O
Rotational constants A, B, C (GHz): 7.77677, 1.18399, 1.06341
Dipole moment mu (Debye): 3.9091
Isotropic polarizability alpha (Bohr^3): 57.41
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1012.0988
Zero-point vibrational energy (Hartree): 0.085187
Internal energy at 0 K (Hartree): -414.686791
Internal energy at 298.15 K (Hartree): -414.680112
Enthalpy at 298.15 K (Hartree): -414.679168
Free energy at 298.15 K (Hartree): -414.718599
Heat capacity at 298.15 K (cal/mol K): 23.338
Atomization energy at 0 K (kcal/mol): -1256.1042180791
Atomization energy at 298.15 K (kcal/mol): -1262.578228432
Atomization enthalpy at 298.15 K (kcal/mol): -1269.096791924
Atomization free energy at 298.15 K (kcal/mol): -1175.176892385