Molecule SMILES: C1CC2CC3OC3C2C1
Rotational constants A, B, C (GHz): 2.97639, 1.62963, 1.34152
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1032.414
Zero-point vibrational energy (Hartree): 0.186593
Internal energy at 0 K (Hartree): -387.106239
Internal energy at 298.15 K (Hartree): -387.099133
Enthalpy at 298.15 K (Hartree): -387.098189
Free energy at 298.15 K (Hartree): -387.137658
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -2048.3198978721
Atomization energy at 298.15 K (kcal/mol): -2062.5254466141
Atomization enthalpy at 298.15 K (kcal/mol): -2074.380346642
Atomization free energy at 298.15 K (kcal/mol): -1905.409743194