Molecule SMILES: CC12C3C4C3C1OCC24
Rotational constants A, B, C (GHz): 2.39588, 2.21786, 1.76016
Dipole moment mu (Debye): 1.6479
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 890.051
Zero-point vibrational energy (Hartree): 0.16127
Internal energy at 0 K (Hartree): -385.849882
Internal energy at 298.15 K (Hartree): -385.843024
Enthalpy at 298.15 K (Hartree): -385.84208
Free energy at 298.15 K (Hartree): -385.880689
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1887.796193073
Atomization energy at 298.15 K (kcal/mol): -1900.3802585591
Atomization enthalpy at 298.15 K (kcal/mol): -1911.049166577
Atomization free energy at 298.15 K (kcal/mol): -1757.8729646591