Molecule SMILES: CC1=CCOC11CC1O
Rotational constants A, B, C (GHz): 2.45477, 1.57458, 1.15873
Dipole moment mu (Debye): 1.2781
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1115.4954
Zero-point vibrational energy (Hartree): 0.157802
Internal energy at 0 K (Hartree): -423.012199
Internal energy at 298.15 K (Hartree): -423.003351
Enthalpy at 298.15 K (Hartree): -423.002407
Free energy at 298.15 K (Hartree): -423.045545
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1852.9757186631
Atomization energy at 298.15 K (kcal/mol): -1864.31041373
Atomization enthalpy at 298.15 K (kcal/mol): -1874.979321748
Atomization free energy at 298.15 K (kcal/mol): -1724.389711928