Molecule SMILES: OCC1(CO)CC2CC12
Rotational constants A, B, C (GHz): 2.63806, 1.33325, 1.11264
Dipole moment mu (Debye): 3.3194
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1178.3598
Zero-point vibrational energy (Hartree): 0.182715
Internal energy at 0 K (Hartree): -424.184668
Internal energy at 298.15 K (Hartree): -424.17572
Enthalpy at 298.15 K (Hartree): -424.174776
Free energy at 298.15 K (Hartree): -424.217924
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1960.85894847
Atomization energy at 298.15 K (kcal/mol): -1973.9079981251
Atomization enthalpy at 298.15 K (kcal/mol): -1985.762898153
Atomization free energy at 298.15 K (kcal/mol): -1818.845504153