Molecule SMILES: CC1(CC1)C2COC2
Rotational constants A, B, C (GHz): 3.97827, 1.39095, 1.35588
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1022.1831
Zero-point vibrational energy (Hartree): 0.177011
Internal energy at 0 K (Hartree): -348.969178
Internal energy at 298.15 K (Hartree): -348.960852
Enthalpy at 298.15 K (Hartree): -348.959908
Free energy at 298.15 K (Hartree): -349.003235
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1866.1609377711
Atomization energy at 298.15 K (kcal/mol): -1878.7117452801
Atomization enthalpy at 298.15 K (kcal/mol): -1889.974276812
Atomization free energy at 298.15 K (kcal/mol): -1734.0332702401