Molecule SMILES: CC1OCCC1(C)C
Rotational constants A, B, C (GHz): 2.37539, 2.17839, 1.5661
Dipole moment mu (Debye): 1.3973
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 963.8164
Zero-point vibrational energy (Hartree): 0.199792
Internal energy at 0 K (Hartree): -350.22606
Internal energy at 298.15 K (Hartree): -350.217038
Enthalpy at 298.15 K (Hartree): -350.216093
Free energy at 298.15 K (Hartree): -350.259154
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -2027.0140847951
Atomization energy at 298.15 K (kcal/mol): -2040.905251528
Atomization enthalpy at 298.15 K (kcal/mol): -2053.353147561
Atomization free energy at 298.15 K (kcal/mol): -1880.911164325