Molecule SMILES: CC12C3C1C1C3OC21C
Rotational constants A, B, C (GHz): 2.34594, 2.2115, 1.58666
Dipole moment mu (Debye): 1.6383
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 933.5961
Zero-point vibrational energy (Hartree): 0.158707
Internal energy at 0 K (Hartree): -385.821587
Internal energy at 298.15 K (Hartree): -385.813999
Enthalpy at 298.15 K (Hartree): -385.813055
Free energy at 298.15 K (Hartree): -385.853053
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1870.0408259181
Atomization energy at 298.15 K (kcal/mol): -1882.1668098341
Atomization enthalpy at 298.15 K (kcal/mol): -1892.835717852
Atomization free energy at 298.15 K (kcal/mol): -1740.5311259351