Molecule SMILES: c1cnc(c(=O)nc1)O
Rotational constants A, B, C (GHz): 2.55618, 1.84885, 1.24639
Dipole moment mu (Debye): 4.386
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 955.8755
Zero-point vibrational energy (Hartree): 0.090817
Internal energy at 0 K (Hartree): -452.78545
Internal energy at 298.15 K (Hartree): -452.778414
Enthalpy at 298.15 K (Hartree): -452.77747
Free energy at 298.15 K (Hartree): -452.817098
Heat capacity at 298.15 K (cal/mol K): 26.26
Atomization energy at 0 K (kcal/mol): -1414.1655775621
Atomization energy at 298.15 K (kcal/mol): -1421.304747455
Atomization enthalpy at 298.15 K (kcal/mol): -1428.415679443
Atomization free energy at 298.15 K (kcal/mol): -1324.010732023