Molecule SMILES: Cn1cc([nH]c1=O)OC
Rotational constants A, B, C (GHz): 3.60888, 1.10494, 0.89334
Dipole moment mu (Debye): 3.5336
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1296.9542
Zero-point vibrational energy (Hartree): 0.135403
Internal energy at 0 K (Hartree): -455.186578
Internal energy at 298.15 K (Hartree): -455.177199
Enthalpy at 298.15 K (Hartree): -455.176255
Free energy at 298.15 K (Hartree): -455.221424
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1665.1917678861
Atomization energy at 298.15 K (kcal/mol): -1674.4148951681
Atomization enthalpy at 298.15 K (kcal/mol): -1683.897811176
Atomization free energy at 298.15 K (kcal/mol): -1550.301772585