Molecule SMILES: CCOc1ccco1
Rotational constants A, B, C (GHz): 7.18431, 1.19359, 1.03683
Dipole moment mu (Debye): 1.1222
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1123.5305
Zero-point vibrational energy (Hartree): 0.130269
Internal energy at 0 K (Hartree): -383.762691
Internal energy at 298.15 K (Hartree): -383.754888
Enthalpy at 298.15 K (Hartree): -383.753944
Free energy at 298.15 K (Hartree): -383.796659
Heat capacity at 298.15 K (cal/mol K): 27.806
Atomization energy at 0 K (kcal/mol): -1600.5978739531
Atomization energy at 298.15 K (kcal/mol): -1609.922030184
Atomization enthalpy at 298.15 K (kcal/mol): -1618.812577696
Atomization free energy at 298.15 K (kcal/mol): -1494.900257993