Molecule SMILES: c1cncc(=O)nc1O
Rotational constants A, B, C (GHz): 2.48836, 1.77859, 1.12545
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1005.565
Zero-point vibrational energy (Hartree): 0.090682
Internal energy at 0 K (Hartree): -452.786251
Internal energy at 298.15 K (Hartree): -452.779208
Enthalpy at 298.15 K (Hartree): -452.778264
Free energy at 298.15 K (Hartree): -452.817959
Heat capacity at 298.15 K (cal/mol K): 26.418
Atomization energy at 0 K (kcal/mol): -1414.668212271
Atomization energy at 298.15 K (kcal/mol): -1421.802989601
Atomization enthalpy at 298.15 K (kcal/mol): -1428.913921589
Atomization free energy at 298.15 K (kcal/mol): -1324.551017272