Molecule SMILES: CC1OCCCCO1
Rotational constants A, B, C (GHz): 3.09438, 1.92956, 1.31199
Dipole moment mu (Debye): 1.9761
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 984.6986
Zero-point vibrational energy (Hartree): 0.17812
Internal energy at 0 K (Hartree): -386.149616
Internal energy at 298.15 K (Hartree): -386.141612
Enthalpy at 298.15 K (Hartree): -386.140668
Free energy at 298.15 K (Hartree): -386.181857
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1842.71155395
Atomization energy at 298.15 K (kcal/mol): -1855.463791848
Atomization enthalpy at 298.15 K (kcal/mol): -1866.72632338
Atomization free energy at 298.15 K (kcal/mol): -1709.188306403