Molecule SMILES: OC1C2CC3C(O)C1C23
Rotational constants A, B, C (GHz): 2.17636, 2.14321, 1.62312
Dipole moment mu (Debye): 3.087
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 922.0531
Zero-point vibrational energy (Hartree): 0.161621
Internal energy at 0 K (Hartree): -422.982991
Internal energy at 298.15 K (Hartree): -422.975788
Enthalpy at 298.15 K (Hartree): -422.974844
Free energy at 298.15 K (Hartree): -423.014134
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1834.6474357911
Atomization energy at 298.15 K (kcal/mol): -1847.0143831631
Atomization enthalpy at 298.15 K (kcal/mol): -1857.683291181
Atomization free energy at 298.15 K (kcal/mol): -1704.6790267291