Molecule SMILES: CC1(OCCCCO1)C
Rotational constants A, B, C (GHz): 2.54552, 1.42139, 1.18927
Dipole moment mu (Debye): 0.6673
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1187.3377
Zero-point vibrational energy (Hartree): 0.205253
Internal energy at 0 K (Hartree): -425.446028
Internal energy at 298.15 K (Hartree): -425.436647
Enthalpy at 298.15 K (Hartree): -425.435702
Free energy at 298.15 K (Hartree): -425.479382
Heat capacity at 298.15 K (cal/mol K): 36.824
Atomization energy at 0 K (kcal/mol): -2124.5220807961
Atomization energy at 298.15 K (kcal/mol): -2139.076524542
Atomization enthalpy at 298.15 K (kcal/mol): -2152.116789071
Atomization free energy at 298.15 K (kcal/mol): -1969.199170589