Molecule SMILES: CCCC1(OCCO1)C
Rotational constants A, B, C (GHz): 2.55958, 1.13371, 0.9872
Dipole moment mu (Debye): 0.9195
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1371.5996
Zero-point vibrational energy (Hartree): 0.204551
Internal energy at 0 K (Hartree): -425.44532
Internal energy at 298.15 K (Hartree): -425.4353
Enthalpy at 298.15 K (Hartree): -425.434356
Free energy at 298.15 K (Hartree): -425.480514
Heat capacity at 298.15 K (cal/mol K): 36.992
Atomization energy at 0 K (kcal/mol): -2124.0778044241
Atomization energy at 298.15 K (kcal/mol): -2138.2312699191
Atomization enthalpy at 298.15 K (kcal/mol): -2151.272161957
Atomization free energy at 298.15 K (kcal/mol): -1969.9095107771