Molecule SMILES: CC12CC(CO1)C21CC1
Rotational constants A, B, C (GHz): 2.3206, 1.82961, 1.48963
Dipole moment mu (Debye): 1.4556
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1018.7779
Zero-point vibrational energy (Hartree): 0.1831
Internal energy at 0 K (Hartree): -387.0596
Internal energy at 298.15 K (Hartree): -387.051602
Enthalpy at 298.15 K (Hartree): -387.050658
Free energy at 298.15 K (Hartree): -387.091475
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -2019.053505621
Atomization energy at 298.15 K (kcal/mol): -2032.6993163351
Atomization enthalpy at 298.15 K (kcal/mol): -2044.554216363
Atomization free energy at 298.15 K (kcal/mol): -1876.4294950471