Molecule SMILES: CC12CC(O1)C(C)(C)C2
Rotational constants A, B, C (GHz): 2.92773, 1.35204, 1.29858
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1152.7354
Zero-point vibrational energy (Hartree): 0.205095
Internal energy at 0 K (Hartree): -388.291157
Internal energy at 298.15 K (Hartree): -388.282151
Enthalpy at 298.15 K (Hartree): -388.281207
Free energy at 298.15 K (Hartree): -388.323799
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -2164.01498722
Atomization energy at 298.15 K (kcal/mol): -2178.8053743501
Atomization enthalpy at 298.15 K (kcal/mol): -2191.846266388
Atomization free energy at 298.15 K (kcal/mol): -2008.5013142771