Molecule SMILES: CC12CC1(O)CCOC2
Rotational constants A, B, C (GHz): 2.31892, 1.69972, 1.22693
Dipole moment mu (Debye): 2.0287
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1097.1825
Zero-point vibrational energy (Hartree): 0.182765
Internal energy at 0 K (Hartree): -424.217755
Internal energy at 298.15 K (Hartree): -424.20903
Enthalpy at 298.15 K (Hartree): -424.208085
Free energy at 298.15 K (Hartree): -424.250419
Heat capacity at 298.15 K (cal/mol K): 34.615
Atomization energy at 0 K (kcal/mol): -1981.6213387531
Atomization energy at 298.15 K (kcal/mol): -1994.810322915
Atomization enthalpy at 298.15 K (kcal/mol): -2006.664595434
Atomization free energy at 298.15 K (kcal/mol): -1839.2364091081