Molecule SMILES: Cc1nc(c(o1)N)C=O
Rotational constants A, B, C (GHz): 2.53945, 1.38599, 0.90227
Dipole moment mu (Debye): 6.1859
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1226.8882
Zero-point vibrational energy (Hartree): 0.111927
Internal energy at 0 K (Hartree): -453.999131
Internal energy at 298.15 K (Hartree): -453.990545
Enthalpy at 298.15 K (Hartree): -453.989601
Free energy at 298.15 K (Hartree): -454.032416
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1547.909708277
Atomization energy at 298.15 K (kcal/mol): -1555.853344708
Atomization enthalpy at 298.15 K (kcal/mol): -1564.150268706
Atomization free energy at 298.15 K (kcal/mol): -1445.411133199