Molecule SMILES: CC1CC2C3CC2(O)C13
Rotational constants A, B, C (GHz): 2.65494, 1.65638, 1.40719
Dipole moment mu (Debye): 1.2688
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1037.671
Zero-point vibrational energy (Hartree): 0.184009
Internal energy at 0 K (Hartree): -387.065322
Internal energy at 298.15 K (Hartree): -387.057448
Enthalpy at 298.15 K (Hartree): -387.056504
Free energy at 298.15 K (Hartree): -387.097128
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -2022.644112119
Atomization energy at 298.15 K (kcal/mol): -2036.3677339491
Atomization enthalpy at 298.15 K (kcal/mol): -2048.222633977
Atomization free energy at 298.15 K (kcal/mol): -1879.9768034241