Molecule SMILES: CCC12C(C)C3C1OC23
Rotational constants A, B, C (GHz): 2.0865, 1.74928, 1.16921
Dipole moment mu (Debye): 1.992
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1150.8993
Zero-point vibrational energy (Hartree): 0.181238
Internal energy at 0 K (Hartree): -387.006334
Internal energy at 298.15 K (Hartree): -386.997631
Enthalpy at 298.15 K (Hartree): -386.996686
Free energy at 298.15 K (Hartree): -387.03957
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1985.628611227
Atomization energy at 298.15 K (kcal/mol): -1998.8320280961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.686300615
Atomization free energy at 298.15 K (kcal/mol): -1843.8586404021