Molecule SMILES: OC1C2CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 3.38853, 1.33754, 1.24211
Dipole moment mu (Debye): 2.0344
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1070.5657
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -422.986744
Internal energy at 298.15 K (Hartree): -422.979276
Enthalpy at 298.15 K (Hartree): -422.978332
Free energy at 298.15 K (Hartree): -423.018311
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1837.0024770681
Atomization energy at 298.15 K (kcal/mol): -1849.2031345551
Atomization enthalpy at 298.15 K (kcal/mol): -1859.872042573
Atomization free energy at 298.15 K (kcal/mol): -1707.300131822