Molecule SMILES: c1c(c[nH]c1OC=O)N
Rotational constants A, B, C (GHz): 5.05244, 0.86578, 0.75849
Dipole moment mu (Debye): 3.8113
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1414.5551
Zero-point vibrational energy (Hartree): 0.112729
Internal energy at 0 K (Hartree): -453.986936
Internal energy at 298.15 K (Hartree): -453.978339
Enthalpy at 298.15 K (Hartree): -453.977394
Free energy at 298.15 K (Hartree): -454.020686
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1540.257236022
Atomization energy at 298.15 K (kcal/mol): -1548.193969854
Atomization enthalpy at 298.15 K (kcal/mol): -1556.490266343
Atomization free energy at 298.15 K (kcal/mol): -1438.050452629