Molecule SMILES: CC1C2C3OC4C3C1C24
Rotational constants A, B, C (GHz): 3.67323, 1.67219, 1.54583
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 927.4071
Zero-point vibrational energy (Hartree): 0.161921
Internal energy at 0 K (Hartree): -385.834168
Internal energy at 298.15 K (Hartree): -385.827759
Enthalpy at 298.15 K (Hartree): -385.826815
Free energy at 298.15 K (Hartree): -385.864653
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1877.935516647
Atomization energy at 298.15 K (kcal/mol): -1890.8013336741
Atomization enthalpy at 298.15 K (kcal/mol): -1901.470241692
Atomization free energy at 298.15 K (kcal/mol): -1747.810230335