Molecule SMILES: c1cnc(nc1O)CO
Rotational constants A, B, C (GHz): 3.81095, 1.17093, 0.9007
Dipole moment mu (Debye): 3.0362
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1208.9323
Zero-point vibrational energy (Hartree): 0.114503
Internal energy at 0 K (Hartree): -454.012548
Internal energy at 298.15 K (Hartree): -454.004941
Enthalpy at 298.15 K (Hartree): -454.003997
Free energy at 298.15 K (Hartree): -454.04511
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1556.32899653
Atomization energy at 298.15 K (kcal/mol): -1564.8869642721
Atomization enthalpy at 298.15 K (kcal/mol): -1573.18388827
Atomization free energy at 298.15 K (kcal/mol): -1453.3767324451