Molecule SMILES: C1CC1C2OCCO2
Rotational constants A, B, C (GHz): 4.65936, 1.51575, 1.36325
Dipole moment mu (Debye): 1.0634
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 962.1631
Zero-point vibrational energy (Hartree): 0.154947
Internal energy at 0 K (Hartree): -384.925278
Internal energy at 298.15 K (Hartree): -384.917736
Enthalpy at 298.15 K (Hartree): -384.916792
Free energy at 298.15 K (Hartree): -384.958228
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1702.280059822
Atomization energy at 298.15 K (kcal/mol): -1713.54510139
Atomization enthalpy at 298.15 K (kcal/mol): -1723.621640912
Atomization free energy at 298.15 K (kcal/mol): -1582.5726779281