Molecule SMILES: Cn1c(=O)ccoc1=O
Rotational constants A, B, C (GHz): 2.40702, 2.00708, 1.10202
Dipole moment mu (Debye): 2.0089
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1007.4569
Zero-point vibrational energy (Hartree): 0.101917
Internal energy at 0 K (Hartree): -473.91228
Internal energy at 298.15 K (Hartree): -473.904631
Enthalpy at 298.15 K (Hartree): -473.903686
Free energy at 298.15 K (Hartree): -473.944845
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1505.6808626131
Atomization energy at 298.15 K (kcal/mol): -1513.323922233
Atomization enthalpy at 298.15 K (kcal/mol): -1521.027222717
Atomization free energy at 298.15 K (kcal/mol): -1409.468045188