Molecule SMILES: Cc1c(oc(=O)n1C)O
Rotational constants A, B, C (GHz): 2.35939, 1.68968, 0.99766
Dipole moment mu (Debye): 3.6954
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1135.3488
Zero-point vibrational energy (Hartree): 0.122731
Internal energy at 0 K (Hartree): -475.08225
Internal energy at 298.15 K (Hartree): -475.072903
Enthalpy at 298.15 K (Hartree): -475.071959
Free energy at 298.15 K (Hartree): -475.116471
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1611.995947429
Atomization energy at 298.15 K (kcal/mol): -1620.350602255
Atomization enthalpy at 298.15 K (kcal/mol): -1629.240522258
Atomization free energy at 298.15 K (kcal/mol): -1503.451323136