Molecule SMILES: CC12CC1(C)C(C)(C)O2
Rotational constants A, B, C (GHz): 2.18691, 1.50529, 1.35915
Dipole moment mu (Debye): 1.5959
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1159.3387
Zero-point vibrational energy (Hartree): 0.202435
Internal energy at 0 K (Hartree): -388.277532
Internal energy at 298.15 K (Hartree): -388.267361
Enthalpy at 298.15 K (Hartree): -388.266417
Free energy at 298.15 K (Hartree): -388.311408
Heat capacity at 298.15 K (cal/mol K): 39.307
Atomization energy at 0 K (kcal/mol): -2155.4651770951
Atomization energy at 298.15 K (kcal/mol): -2169.5245162401
Atomization enthalpy at 298.15 K (kcal/mol): -2182.565408278
Atomization free energy at 298.15 K (kcal/mol): -2000.725850258