Molecule SMILES: CC1C2OC3C2CC13O
Rotational constants A, B, C (GHz): 2.26913, 2.14882, 1.5404
Dipole moment mu (Debye): 2.2066
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 939.0324
Zero-point vibrational energy (Hartree): 0.160031
Internal energy at 0 K (Hartree): -422.983641
Internal energy at 298.15 K (Hartree): -422.976172
Enthalpy at 298.15 K (Hartree): -422.975228
Free energy at 298.15 K (Hartree): -423.014947
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1835.055316641
Atomization energy at 298.15 K (kcal/mol): -1847.2553466191
Atomization enthalpy at 298.15 K (kcal/mol): -1857.924254637
Atomization free energy at 298.15 K (kcal/mol): -1705.189191546