Molecule SMILES: Cc1c(=O)occ(n1)O
Rotational constants A, B, C (GHz): 3.04518, 1.46388, 0.99463
Dipole moment mu (Debye): 2.9105
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1105.854
Zero-point vibrational energy (Hartree): 0.099991
Internal energy at 0 K (Hartree): -473.871549
Internal energy at 298.15 K (Hartree): -473.863643
Enthalpy at 298.15 K (Hartree): -473.862699
Free energy at 298.15 K (Hartree): -473.904024
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1480.1217935341
Atomization energy at 298.15 K (kcal/mol): -1487.603583341
Atomization enthalpy at 298.15 K (kcal/mol): -1495.3075113341
Atomization free energy at 298.15 K (kcal/mol): -1383.852500299