Molecule SMILES: OCC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 2.72714, 1.34402, 1.1511
Dipole moment mu (Debye): 1.3364
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1169.5273
Zero-point vibrational energy (Hartree): 0.182475
Internal energy at 0 K (Hartree): -387.014025
Internal energy at 298.15 K (Hartree): -387.00544
Enthalpy at 298.15 K (Hartree): -387.004496
Free energy at 298.15 K (Hartree): -387.047177
Heat capacity at 298.15 K (cal/mol K): 33.664
Atomization energy at 0 K (kcal/mol): -1990.4547829461
Atomization energy at 298.15 K (kcal/mol): -2003.732245877
Atomization enthalpy at 298.15 K (kcal/mol): -2015.587145905
Atomization free energy at 298.15 K (kcal/mol): -1848.632101365