Molecule SMILES: OCC1CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.44879, 1.37007, 1.04338
Dipole moment mu (Debye): 2.1587
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1210.4524
Zero-point vibrational energy (Hartree): 0.182636
Internal energy at 0 K (Hartree): -424.184873
Internal energy at 298.15 K (Hartree): -424.175805
Enthalpy at 298.15 K (Hartree): -424.17486
Free energy at 298.15 K (Hartree): -424.218991
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1960.9875878151
Atomization energy at 298.15 K (kcal/mol): -1973.9613363901
Atomization enthalpy at 298.15 K (kcal/mol): -1985.815608909
Atomization free energy at 298.15 K (kcal/mol): -1819.515056256