Molecule SMILES: OCCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.24421, 0.92036, 0.88414
Dipole moment mu (Debye): 1.4581
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1386.7842
Zero-point vibrational energy (Hartree): 0.183522
Internal energy at 0 K (Hartree): -387.029852
Internal energy at 298.15 K (Hartree): -387.021516
Enthalpy at 298.15 K (Hartree): -387.020572
Free energy at 298.15 K (Hartree): -387.0634
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -2000.3863678891
Atomization energy at 298.15 K (kcal/mol): -2013.820080561
Atomization enthalpy at 298.15 K (kcal/mol): -2025.674980589
Atomization free energy at 298.15 K (kcal/mol): -1858.8121798721