Molecule SMILES: CC1=CC2COC2C1O
Rotational constants A, B, C (GHz): 2.74133, 1.60373, 1.19086
Dipole moment mu (Debye): 2.5332
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1079.0647
Zero-point vibrational energy (Hartree): 0.160405
Internal energy at 0 K (Hartree): -423.022551
Internal energy at 298.15 K (Hartree): -423.014534
Enthalpy at 298.15 K (Hartree): -423.01359
Free energy at 298.15 K (Hartree): -423.054977
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1859.4716918311
Atomization energy at 298.15 K (kcal/mol): -1871.3278468771
Atomization enthalpy at 298.15 K (kcal/mol): -1881.9967548951
Atomization free energy at 298.15 K (kcal/mol): -1730.3083768161