Molecule SMILES: c1cnc(=O)oc1O
Rotational constants A, B, C (GHz): 3.9248, 2.06437, 1.35282
Dipole moment mu (Debye): 4.5991
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 806.1477
Zero-point vibrational energy (Hartree): 0.072646
Internal energy at 0 K (Hartree): -434.60183
Internal energy at 298.15 K (Hartree): -434.595533
Enthalpy at 298.15 K (Hartree): -434.594589
Free energy at 298.15 K (Hartree): -434.632442
Heat capacity at 298.15 K (cal/mol K): 23.235
Atomization energy at 0 K (kcal/mol): -1215.0613644251
Atomization energy at 298.15 K (kcal/mol): -1220.8865304721
Atomization enthalpy at 298.15 K (kcal/mol): -1226.812097959
Atomization free energy at 298.15 K (kcal/mol): -1140.1211021