Molecule SMILES: O=CC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 3.00359, 1.31623, 1.14224
Dipole moment mu (Debye): 3.0819
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1140.1568
Zero-point vibrational energy (Hartree): 0.158446
Internal energy at 0 K (Hartree): -423.024549
Internal energy at 298.15 K (Hartree): -423.016152
Enthalpy at 298.15 K (Hartree): -423.015207
Free energy at 298.15 K (Hartree): -423.058549
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1860.725454813
Atomization energy at 298.15 K (kcal/mol): -1872.3431564391
Atomization enthalpy at 298.15 K (kcal/mol): -1883.011436948
Atomization free energy at 298.15 K (kcal/mol): -1732.5498389641