Molecule SMILES: c1c(noc1C=O)CO
Rotational constants A, B, C (GHz): 5.25037, 0.88905, 0.77227
Dipole moment mu (Debye): 5.2327
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1377.6388
Zero-point vibrational energy (Hartree): 0.099832
Internal energy at 0 K (Hartree): -473.814148
Internal energy at 298.15 K (Hartree): -473.805875
Enthalpy at 298.15 K (Hartree): -473.804931
Free energy at 298.15 K (Hartree): -473.848084
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1444.102149425
Atomization energy at 298.15 K (kcal/mol): -1451.353643429
Atomization enthalpy at 298.15 K (kcal/mol): -1459.057571422
Atomization free energy at 298.15 K (kcal/mol): -1348.749646839