Molecule SMILES: COC(C)CC1CC1
Rotational constants A, B, C (GHz): 3.57993, 1.10216, 0.95101
Dipole moment mu (Debye): 1.0187
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1330.2008
Zero-point vibrational energy (Hartree): 0.198624
Internal energy at 0 K (Hartree): -350.187691
Internal energy at 298.15 K (Hartree): -350.178012
Enthalpy at 298.15 K (Hartree): -350.177068
Free energy at 298.15 K (Hartree): -350.222586
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -2002.937191974
Atomization energy at 298.15 K (kcal/mol): -2016.416085294
Atomization enthalpy at 298.15 K (kcal/mol): -2028.864608836
Atomization free energy at 298.15 K (kcal/mol): -1857.964415213