Molecule SMILES: CCC1(COC1)C2CC2
Rotational constants A, B, C (GHz): 2.42034, 1.31946, 1.04421
Dipole moment mu (Debye): 1.954
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1275.217
Zero-point vibrational energy (Hartree): 0.205435
Internal energy at 0 K (Hartree): -388.254744
Internal energy at 298.15 K (Hartree): -388.245165
Enthalpy at 298.15 K (Hartree): -388.244221
Free energy at 298.15 K (Hartree): -388.289912
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -2141.1655020031
Atomization energy at 298.15 K (kcal/mol): -2155.596326476
Atomization enthalpy at 298.15 K (kcal/mol): -2168.637218514
Atomization free energy at 298.15 K (kcal/mol): -1987.2369167941