Molecule SMILES: C1C2CC3OC4C2C1C34
Rotational constants A, B, C (GHz): 3.05627, 2.11544, 1.75807
Dipole moment mu (Debye): 1.6276
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 849.8226
Zero-point vibrational energy (Hartree): 0.163686
Internal energy at 0 K (Hartree): -385.841188
Internal energy at 298.15 K (Hartree): -385.835428
Enthalpy at 298.15 K (Hartree): -385.834484
Free energy at 298.15 K (Hartree): -385.870897
Heat capacity at 298.15 K (cal/mol K): 25.819
Atomization energy at 0 K (kcal/mol): -1882.340629827
Atomization energy at 298.15 K (kcal/mol): -1895.613700195
Atomization enthalpy at 298.15 K (kcal/mol): -1906.282608213
Atomization free energy at 298.15 K (kcal/mol): -1751.7283965311