Molecule SMILES: COCc1ccoc1
Rotational constants A, B, C (GHz): 7.06868, 1.1066, 0.96846
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1173.3466
Zero-point vibrational energy (Hartree): 0.130541
Internal energy at 0 K (Hartree): -383.750924
Internal energy at 298.15 K (Hartree): -383.743148
Enthalpy at 298.15 K (Hartree): -383.742204
Free energy at 298.15 K (Hartree): -383.784081
Heat capacity at 298.15 K (cal/mol K): 27.326
Atomization energy at 0 K (kcal/mol): -1593.2139755501
Atomization energy at 298.15 K (kcal/mol): -1602.5550745241
Atomization enthalpy at 298.15 K (kcal/mol): -1611.445622036
Atomization free energy at 298.15 K (kcal/mol): -1487.0074497911