Molecule SMILES: C1OC2CCCCOC12
Rotational constants A, B, C (GHz): 2.82244, 1.49867, 1.08194
Dipole moment mu (Debye): 2.1419
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1150.8587
Zero-point vibrational energy (Hartree): 0.185113
Internal energy at 0 K (Hartree): -424.216164
Internal energy at 298.15 K (Hartree): -424.208336
Enthalpy at 298.15 K (Hartree): -424.207392
Free energy at 298.15 K (Hartree): -424.24854
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1980.6229719341
Atomization energy at 298.15 K (kcal/mol): -1994.374831669
Atomization enthalpy at 298.15 K (kcal/mol): -2006.229731697
Atomization free energy at 298.15 K (kcal/mol): -1838.057319697