Molecule SMILES: c1cnc(=O)oc1CO
Rotational constants A, B, C (GHz): 3.77351, 1.15688, 0.89415
Dipole moment mu (Debye): 5.1656
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1202.9519
Zero-point vibrational energy (Hartree): 0.100907
Internal energy at 0 K (Hartree): -473.869796
Internal energy at 298.15 K (Hartree): -473.861975
Enthalpy at 298.15 K (Hartree): -473.861031
Free energy at 298.15 K (Hartree): -473.902809
Heat capacity at 298.15 K (cal/mol K): 28.221
Atomization energy at 0 K (kcal/mol): -1479.0217702571
Atomization energy at 298.15 K (kcal/mol): -1486.5568983291
Atomization enthalpy at 298.15 K (kcal/mol): -1494.260826322
Atomization free energy at 298.15 K (kcal/mol): -1383.090076864