Molecule SMILES: c1c(nc(o1)C=O)N
Rotational constants A, B, C (GHz): 7.15073, 1.34121, 1.13068
Dipole moment mu (Debye): 4.4168
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 962.2454
Zero-point vibrational energy (Hartree): 0.08464
Internal energy at 0 K (Hartree): -414.694677
Internal energy at 298.15 K (Hartree): -414.687839
Enthalpy at 298.15 K (Hartree): -414.686894
Free energy at 298.15 K (Hartree): -414.72576
Heat capacity at 298.15 K (cal/mol K): 24.716
Atomization energy at 0 K (kcal/mol): -1261.0527540531
Atomization energy at 298.15 K (kcal/mol): -1267.426990475
Atomization enthalpy at 298.15 K (kcal/mol): -1273.944926458
Atomization free energy at 298.15 K (kcal/mol): -1179.670484334