Molecule SMILES: CCOc1c(con1)C
Rotational constants A, B, C (GHz): 3.09593, 1.10134, 0.82487
Dipole moment mu (Debye): 2.162
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1394.0147
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -439.087113
Internal energy at 298.15 K (Hartree): -439.077959
Enthalpy at 298.15 K (Hartree): -439.077015
Free energy at 298.15 K (Hartree): -439.121763
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1751.380756545
Atomization energy at 298.15 K (kcal/mol): -1761.6342536051
Atomization enthalpy at 298.15 K (kcal/mol): -1771.7101656181
Atomization free energy at 298.15 K (kcal/mol): -1629.9903955131