Molecule SMILES: CCC1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.17745, 1.28266, 1.2205
Dipole moment mu (Debye): 1.7186
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1151.1294
Zero-point vibrational energy (Hartree): 0.184867
Internal energy at 0 K (Hartree): -424.245087
Internal energy at 298.15 K (Hartree): -424.237138
Enthalpy at 298.15 K (Hartree): -424.236194
Free energy at 298.15 K (Hartree): -424.277671
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1998.7724147411
Atomization energy at 298.15 K (kcal/mol): -2012.4483458871
Atomization enthalpy at 298.15 K (kcal/mol): -2024.303245915
Atomization free energy at 298.15 K (kcal/mol): -1856.337284376