Molecule SMILES: OCCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.33545, 0.9233, 0.80168
Dipole moment mu (Debye): 1.3461
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1479.6775
Zero-point vibrational energy (Hartree): 0.181315
Internal energy at 0 K (Hartree): -424.184954
Internal energy at 298.15 K (Hartree): -424.175333
Enthalpy at 298.15 K (Hartree): -424.174388
Free energy at 298.15 K (Hartree): -424.219974
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1961.0384160441
Atomization energy at 298.15 K (kcal/mol): -1973.665152142
Atomization enthalpy at 298.15 K (kcal/mol): -1985.519424661
Atomization free energy at 298.15 K (kcal/mol): -1820.1318976031