Molecule SMILES: CCC1OC2CCOC12
Rotational constants A, B, C (GHz): 3.04756, 1.25944, 1.14548
Dipole moment mu (Debye): 0.7703
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1192.938
Zero-point vibrational energy (Hartree): 0.183815
Internal energy at 0 K (Hartree): -424.223902
Internal energy at 298.15 K (Hartree): -424.215518
Enthalpy at 298.15 K (Hartree): -424.214574
Free energy at 298.15 K (Hartree): -424.257123
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1985.4786365761
Atomization energy at 298.15 K (kcal/mol): -1998.881601307
Atomization enthalpy at 298.15 K (kcal/mol): -2010.736501335
Atomization free energy at 298.15 K (kcal/mol): -1843.443229444