Molecule SMILES: CC12CC3CCC3C1O2
Rotational constants A, B, C (GHz): 3.50187, 1.43436, 1.26273
Dipole moment mu (Debye): 1.7478
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1087.6188
Zero-point vibrational energy (Hartree): 0.183948
Internal energy at 0 K (Hartree): -387.086265
Internal energy at 298.15 K (Hartree): -387.078433
Enthalpy at 298.15 K (Hartree): -387.077489
Free energy at 298.15 K (Hartree): -387.118184
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -2035.7860331061
Atomization energy at 298.15 K (kcal/mol): -2049.5360103141
Atomization enthalpy at 298.15 K (kcal/mol): -2061.390910342
Atomization free energy at 298.15 K (kcal/mol): -1893.1896329281