Molecule SMILES: CCOCc1cc[nH]n1
Rotational constants A, B, C (GHz): 5.47055, 0.73464, 0.67387
Dipole moment mu (Debye): 1.3954
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1682.5105
Zero-point vibrational energy (Hartree): 0.160055
Internal energy at 0 K (Hartree): -419.22169
Internal energy at 298.15 K (Hartree): -419.212586
Enthalpy at 298.15 K (Hartree): -419.211642
Free energy at 298.15 K (Hartree): -419.257165
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1823.5580967431
Atomization energy at 298.15 K (kcal/mol): -1834.731521997
Atomization enthalpy at 298.15 K (kcal/mol): -1845.400430015
Atomization free energy at 298.15 K (kcal/mol): -1695.9478665031