Molecule SMILES: CC12C3CCC11OC2C31
Rotational constants A, B, C (GHz): 2.53006, 2.04296, 1.73761
Dipole moment mu (Debye): 2.0938
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 903.3478
Zero-point vibrational energy (Hartree): 0.160101
Internal energy at 0 K (Hartree): -385.792565
Internal energy at 298.15 K (Hartree): -385.785527
Enthalpy at 298.15 K (Hartree): -385.784583
Free energy at 298.15 K (Hartree): -385.823469
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1851.8292597201
Atomization energy at 298.15 K (kcal/mol): -1864.3003735861
Atomization enthalpy at 298.15 K (kcal/mol): -1874.969281604
Atomization free energy at 298.15 K (kcal/mol): -1721.9668996791