Molecule SMILES: COC1CC(C)C1OC
Rotational constants A, B, C (GHz): 2.12973, 1.33583, 0.91485
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1382.2476
Zero-point vibrational energy (Hartree): 0.203653
Internal energy at 0 K (Hartree): -425.396165
Internal energy at 298.15 K (Hartree): -425.385662
Enthalpy at 298.15 K (Hartree): -425.384718
Free energy at 298.15 K (Hartree): -425.43172
Heat capacity at 298.15 K (cal/mol K): 37.87
Atomization energy at 0 K (kcal/mol): -2093.2325995291
Atomization energy at 298.15 K (kcal/mol): -2107.0829781771
Atomization enthalpy at 298.15 K (kcal/mol): -2120.123870215
Atomization free energy at 298.15 K (kcal/mol): -1939.290836631