Molecule SMILES: CC1CC11COC(C)C1
Rotational constants A, B, C (GHz): 3.65963, 0.99994, 0.91767
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1410.2759
Zero-point vibrational energy (Hartree): 0.205596
Internal energy at 0 K (Hartree): -388.294198
Internal energy at 298.15 K (Hartree): -388.28474
Enthalpy at 298.15 K (Hartree): -388.283796
Free energy at 298.15 K (Hartree): -388.328939
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -2165.923242089
Atomization energy at 298.15 K (kcal/mol): -2180.4299951511
Atomization enthalpy at 298.15 K (kcal/mol): -2193.470887189
Atomization free energy at 298.15 K (kcal/mol): -2011.726710537