Molecule SMILES: C1C2CC=CC3OCC123
Rotational constants A, B, C (GHz): 2.54141, 1.91466, 1.28934
Dipole moment mu (Debye): 2.0711
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1011.0952
Zero-point vibrational energy (Hartree): 0.161417
Internal energy at 0 K (Hartree): -385.866061
Internal energy at 298.15 K (Hartree): -385.858806
Enthalpy at 298.15 K (Hartree): -385.857861
Free energy at 298.15 K (Hartree): -385.897741
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1897.9486611841
Atomization energy at 298.15 K (kcal/mol): -1910.2836055971
Atomization enthalpy at 298.15 K (kcal/mol): -1920.951886106
Atomization free energy at 298.15 K (kcal/mol): -1768.5732481271