Molecule SMILES: OC1C2C3C4CC2C1C34
Rotational constants A, B, C (GHz): 3.64207, 1.71966, 1.5551
Dipole moment mu (Debye): 1.6986
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 907.3159
Zero-point vibrational energy (Hartree): 0.163459
Internal energy at 0 K (Hartree): -385.878789
Internal energy at 298.15 K (Hartree): -385.872598
Enthalpy at 298.15 K (Hartree): -385.871654
Free energy at 298.15 K (Hartree): -385.908903
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1905.935595736
Atomization energy at 298.15 K (kcal/mol): -1918.9382097251
Atomization enthalpy at 298.15 K (kcal/mol): -1929.607117743
Atomization free energy at 298.15 K (kcal/mol): -1775.5775035851