Molecule SMILES: CCC1OC11CCOC1
Rotational constants A, B, C (GHz): 4.33549, 0.91338, 0.83873
Dipole moment mu (Debye): 2.476
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1452.4464
Zero-point vibrational energy (Hartree): 0.182272
Internal energy at 0 K (Hartree): -424.217362
Internal energy at 298.15 K (Hartree): -424.208289
Enthalpy at 298.15 K (Hartree): -424.207345
Free energy at 298.15 K (Hartree): -424.251792
Heat capacity at 298.15 K (cal/mol K): 33.622
Atomization energy at 0 K (kcal/mol): -1981.3747277161
Atomization energy at 298.15 K (kcal/mol): -1994.345338746
Atomization enthalpy at 298.15 K (kcal/mol): -2006.200238774
Atomization free energy at 298.15 K (kcal/mol): -1840.0979789651