Molecule SMILES: CC1(COC1)C2(CC2)O
Rotational constants A, B, C (GHz): 2.74892, 1.37259, 1.16358
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1150.082
Zero-point vibrational energy (Hartree): 0.180569
Internal energy at 0 K (Hartree): -424.182133
Internal energy at 298.15 K (Hartree): -424.172571
Enthalpy at 298.15 K (Hartree): -424.171627
Free energy at 298.15 K (Hartree): -424.217059
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1959.2682131551
Atomization energy at 298.15 K (kcal/mol): -1971.931972284
Atomization enthalpy at 298.15 K (kcal/mol): -1983.786872312
Atomization free energy at 298.15 K (kcal/mol): -1818.302708868