Molecule SMILES: CC1CC2OCC2CO1
Rotational constants A, B, C (GHz): 3.00541, 1.36131, 1.09333
Dipole moment mu (Debye): 1.7464
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1174.872
Zero-point vibrational energy (Hartree): 0.184263
Internal energy at 0 K (Hartree): -424.217271
Internal energy at 298.15 K (Hartree): -424.209079
Enthalpy at 298.15 K (Hartree): -424.208135
Free energy at 298.15 K (Hartree): -424.250225
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1981.3176243971
Atomization energy at 298.15 K (kcal/mol): -1994.841070856
Atomization enthalpy at 298.15 K (kcal/mol): -2006.6959708841
Atomization free energy at 298.15 K (kcal/mol): -1839.114672362