Molecule SMILES: OCC12CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.39567, 1.32035, 1.30106
Dipole moment mu (Debye): 1.0897
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1142.6038
Zero-point vibrational energy (Hartree): 0.181286
Internal energy at 0 K (Hartree): -424.195072
Internal energy at 298.15 K (Hartree): -424.185503
Enthalpy at 298.15 K (Hartree): -424.184559
Free energy at 298.15 K (Hartree): -424.230211
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1967.3875521061
Atomization energy at 298.15 K (kcal/mol): -1980.0469186721
Atomization enthalpy at 298.15 K (kcal/mol): -1991.9018187
Atomization free energy at 298.15 K (kcal/mol): -1826.555707236