Molecule SMILES: OC12CCC1C1(CO1)C2
Rotational constants A, B, C (GHz): 2.98409, 1.42651, 1.17636
Dipole moment mu (Debye): 1.5429
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1094.3022
Zero-point vibrational energy (Hartree): 0.158247
Internal energy at 0 K (Hartree): -422.975641
Internal energy at 298.15 K (Hartree): -422.967414
Enthalpy at 298.15 K (Hartree): -422.96647
Free energy at 298.15 K (Hartree): -423.00861
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1830.0352446411
Atomization energy at 298.15 K (kcal/mol): -1841.7596227971
Atomization enthalpy at 298.15 K (kcal/mol): -1852.428530815
Atomization free energy at 298.15 K (kcal/mol): -1701.2126670131