Molecule SMILES: CCC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.89486, 1.29394, 1.23796
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1156.4532
Zero-point vibrational energy (Hartree): 0.183785
Internal energy at 0 K (Hartree): -387.066557
Internal energy at 298.15 K (Hartree): -387.058399
Enthalpy at 298.15 K (Hartree): -387.057455
Free energy at 298.15 K (Hartree): -387.099458
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -2023.4190857341
Atomization energy at 298.15 K (kcal/mol): -2036.9644950081
Atomization enthalpy at 298.15 K (kcal/mol): -2048.819395036
Atomization free energy at 298.15 K (kcal/mol): -1881.4388993941