Molecule SMILES: C1C2CC3=CCOCC123
Rotational constants A, B, C (GHz): 3.17565, 1.6328, 1.21433
Dipole moment mu (Debye): 1.5097
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1043.41
Zero-point vibrational energy (Hartree): 0.161458
Internal energy at 0 K (Hartree): -385.854614
Internal energy at 298.15 K (Hartree): -385.847447
Enthalpy at 298.15 K (Hartree): -385.846503
Free energy at 298.15 K (Hartree): -385.885882
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1890.7655656611
Atomization energy at 298.15 K (kcal/mol): -1903.1557308661
Atomization enthalpy at 298.15 K (kcal/mol): -1913.824638884
Atomization free energy at 298.15 K (kcal/mol): -1761.1316188961