Molecule SMILES: C1CC(C1)C2COC2
Rotational constants A, B, C (GHz): 5.31936, 1.186, 1.04154
Dipole moment mu (Debye): 1.9168
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1161.0256
Zero-point vibrational energy (Hartree): 0.178305
Internal energy at 0 K (Hartree): -348.969708
Internal energy at 298.15 K (Hartree): -348.961802
Enthalpy at 298.15 K (Hartree): -348.960858
Free energy at 298.15 K (Hartree): -349.003389
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1866.4935175411
Atomization energy at 298.15 K (kcal/mol): -1879.30787883
Atomization enthalpy at 298.15 K (kcal/mol): -1890.570410362
Atomization free energy at 298.15 K (kcal/mol): -1734.1299066261