Molecule SMILES: CC1(C)CCC2OC12
Rotational constants A, B, C (GHz): 3.10255, 1.98155, 1.72732
Dipole moment mu (Debye): 1.778
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 883.2429
Zero-point vibrational energy (Hartree): 0.177401
Internal energy at 0 K (Hartree): -349.011613
Internal energy at 298.15 K (Hartree): -349.003832
Enthalpy at 298.15 K (Hartree): -349.002888
Free energy at 298.15 K (Hartree): -349.042983
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1892.7892821861
Atomization energy at 298.15 K (kcal/mol): -1905.6820821001
Atomization enthalpy at 298.15 K (kcal/mol): -1916.944613632
Atomization free energy at 298.15 K (kcal/mol): -1758.9754979721