Molecule SMILES: CC12CCC3(CC3)C1O2
Rotational constants A, B, C (GHz): 3.29337, 1.28573, 1.17512
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 1165.5855
Zero-point vibrational energy (Hartree): 0.182818
Internal energy at 0 K (Hartree): -387.08474
Internal energy at 298.15 K (Hartree): -387.076415
Enthalpy at 298.15 K (Hartree): -387.075471
Free energy at 298.15 K (Hartree): -387.117187
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -2034.8290818811
Atomization energy at 298.15 K (kcal/mol): -2048.2696971521
Atomization enthalpy at 298.15 K (kcal/mol): -2060.12459718
Atomization free energy at 298.15 K (kcal/mol): -1892.5640064551