Molecule SMILES: CC1(COC1)C
Rotational constants A, B, C (GHz): 5.16119, 3.14248, 2.83176
Dipole moment mu (Debye): 1.888
Isotropic polarizability alpha (Bohr^3): 56.09
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 569.1031
Zero-point vibrational energy (Hartree): 0.142192
Internal energy at 0 K (Hartree): -271.618179
Internal energy at 298.15 K (Hartree): -271.611373
Enthalpy at 298.15 K (Hartree): -271.610429
Free energy at 298.15 K (Hartree): -271.649191
Heat capacity at 298.15 K (cal/mol K): 24.362
Atomization energy at 0 K (kcal/mol): -1453.94462809
Atomization energy at 298.15 K (kcal/mol): -1463.893783285
Atomization enthalpy at 298.15 K (kcal/mol): -1472.785585815
Atomization free energy at 298.15 K (kcal/mol): -1351.531394236