Molecule SMILES: Cn1cc(oc1=O)OC
Rotational constants A, B, C (GHz): 3.69498, 1.15258, 0.90967
Dipole moment mu (Debye): 3.7621
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1257.6486
Zero-point vibrational energy (Hartree): 0.123339
Internal energy at 0 K (Hartree): -475.06326
Internal energy at 298.15 K (Hartree): -475.054286
Enthalpy at 298.15 K (Hartree): -475.053342
Free energy at 298.15 K (Hartree): -475.097674
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1600.0795515191
Atomization energy at 298.15 K (kcal/mol): -1608.668267202
Atomization enthalpy at 298.15 K (kcal/mol): -1617.558187205
Atomization free energy at 298.15 K (kcal/mol): -1491.656036463