Molecule SMILES: C1OC2CCCOCC12
Rotational constants A, B, C (GHz): 2.82924, 1.46196, 1.06344
Dipole moment mu (Debye): 0.765
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1159.091
Zero-point vibrational energy (Hartree): 0.185352
Internal energy at 0 K (Hartree): -424.212212
Internal energy at 298.15 K (Hartree): -424.204367
Enthalpy at 298.15 K (Hartree): -424.203423
Free energy at 298.15 K (Hartree): -424.244715
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1978.1430563661
Atomization energy at 298.15 K (kcal/mol): -1991.884248448
Atomization enthalpy at 298.15 K (kcal/mol): -2003.739148476
Atomization free energy at 298.15 K (kcal/mol): -1835.657097772