Molecule SMILES: c1cnc(nc1C=O)O
Rotational constants A, B, C (GHz): 3.85108, 1.21307, 0.92249
Dipole moment mu (Debye): 0.5293
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1149.0239
Zero-point vibrational energy (Hartree): 0.090989
Internal energy at 0 K (Hartree): -452.820321
Internal energy at 298.15 K (Hartree): -452.813284
Enthalpy at 298.15 K (Hartree): -452.81234
Free energy at 298.15 K (Hartree): -452.85216
Heat capacity at 298.15 K (cal/mol K): 25.931
Atomization energy at 0 K (kcal/mol): -1436.047443901
Atomization energy at 298.15 K (kcal/mol): -1443.1859862851
Atomization enthalpy at 298.15 K (kcal/mol): -1450.296918273
Atomization free energy at 298.15 K (kcal/mol): -1346.0124525811