Molecule SMILES: CC1COC11CC1(C)C
Rotational constants A, B, C (GHz): 2.50878, 1.35036, 1.09477
Dipole moment mu (Debye): 1.63
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1253.9504
Zero-point vibrational energy (Hartree): 0.203569
Internal energy at 0 K (Hartree): -388.270556
Internal energy at 298.15 K (Hartree): -388.260496
Enthalpy at 298.15 K (Hartree): -388.259552
Free energy at 298.15 K (Hartree): -388.305221
Heat capacity at 298.15 K (cal/mol K): 37.925
Atomization energy at 0 K (kcal/mol): -2151.087674311
Atomization energy at 298.15 K (kcal/mol): -2165.216666955
Atomization enthalpy at 298.15 K (kcal/mol): -2178.257558993
Atomization free energy at 298.15 K (kcal/mol): -1996.843452075