Molecule SMILES: CC1(CC1)OCC2CC2
Rotational constants A, B, C (GHz): 3.9664, 0.77533, 0.74413
Dipole moment mu (Debye): 0.9179
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1664.8316
Zero-point vibrational energy (Hartree): 0.204053
Internal energy at 0 K (Hartree): -388.257417
Internal energy at 298.15 K (Hartree): -388.24752
Enthalpy at 298.15 K (Hartree): -388.246576
Free energy at 298.15 K (Hartree): -388.293063
Heat capacity at 298.15 K (cal/mol K): 37.166
Atomization energy at 0 K (kcal/mol): -2142.84283356
Atomization energy at 298.15 K (kcal/mol): -2157.0741101711
Atomization enthalpy at 298.15 K (kcal/mol): -2170.115002209
Atomization free energy at 298.15 K (kcal/mol): -1989.2141976531