Molecule SMILES: CC12CC3CC(O1)C23C
Rotational constants A, B, C (GHz): 2.29908, 1.84084, 1.59122
Dipole moment mu (Debye): 1.7568
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1005.5509
Zero-point vibrational energy (Hartree): 0.182232
Internal energy at 0 K (Hartree): -387.061194
Internal energy at 298.15 K (Hartree): -387.052952
Enthalpy at 298.15 K (Hartree): -387.052008
Free energy at 298.15 K (Hartree): -387.093237
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -2020.0537549671
Atomization energy at 298.15 K (kcal/mol): -2033.5464534851
Atomization enthalpy at 298.15 K (kcal/mol): -2045.401353513
Atomization free energy at 298.15 K (kcal/mol): -1877.5351659051