Molecule SMILES: CC1CC2(CC2(C)C)O1
Rotational constants A, B, C (GHz): 2.84901, 1.12165, 1.07252
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1319.0044
Zero-point vibrational energy (Hartree): 0.203343
Internal energy at 0 K (Hartree): -388.275889
Internal energy at 298.15 K (Hartree): -388.265884
Enthalpy at 298.15 K (Hartree): -388.26494
Free energy at 298.15 K (Hartree): -388.310592
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -2154.4341798081
Atomization energy at 298.15 K (kcal/mol): -2168.5976854471
Atomization enthalpy at 298.15 K (kcal/mol): -2181.638577485
Atomization free energy at 298.15 K (kcal/mol): -2000.2138029141