Molecule SMILES: C1CC23CC4CC12OC34
Rotational constants A, B, C (GHz): 2.91169, 2.0242, 1.79608
Dipole moment mu (Debye): 1.6617
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 869.7878
Zero-point vibrational energy (Hartree): 0.161774
Internal energy at 0 K (Hartree): -385.815752
Internal energy at 298.15 K (Hartree): -385.809452
Enthalpy at 298.15 K (Hartree): -385.808508
Free energy at 298.15 K (Hartree): -385.845881
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1866.379310903
Atomization energy at 298.15 K (kcal/mol): -1879.3135264111
Atomization enthalpy at 298.15 K (kcal/mol): -1889.982434429
Atomization free energy at 298.15 K (kcal/mol): -1736.0306313871