Molecule SMILES: OC12CC1CC21CCO1
Rotational constants A, B, C (GHz): 2.88351, 1.54061, 1.32029
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1037.9544
Zero-point vibrational energy (Hartree): 0.159242
Internal energy at 0 K (Hartree): -422.977558
Internal energy at 298.15 K (Hartree): -422.969557
Enthalpy at 298.15 K (Hartree): -422.968613
Free energy at 298.15 K (Hartree): -423.010131
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1831.2381793941
Atomization energy at 298.15 K (kcal/mol): -1843.104374584
Atomization enthalpy at 298.15 K (kcal/mol): -1853.773282602
Atomization free energy at 298.15 K (kcal/mol): -1702.1671082021