Molecule SMILES: c1c(c(co1)NC=O)N
Rotational constants A, B, C (GHz): 3.00905, 1.30353, 0.91316
Dipole moment mu (Debye): 4.7002
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1191.4298
Zero-point vibrational energy (Hartree): 0.114031
Internal energy at 0 K (Hartree): -453.985703
Internal energy at 298.15 K (Hartree): -453.977548
Enthalpy at 298.15 K (Hartree): -453.976603
Free energy at 298.15 K (Hartree): -454.018823
Heat capacity at 298.15 K (cal/mol K): 29.874
Atomization energy at 0 K (kcal/mol): -1539.483517425
Atomization energy at 298.15 K (kcal/mol): -1547.697610235
Atomization enthalpy at 298.15 K (kcal/mol): -1555.993906724
Atomization free energy at 298.15 K (kcal/mol): -1436.881403362