Molecule SMILES: CCC(C)(CC)CCO
Rotational constants A, B, C (GHz): 2.19957, 0.93231, 0.81592
Dipole moment mu (Debye): 1.3199
Isotropic polarizability alpha (Bohr^3): 91.9
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1622.1912
Zero-point vibrational energy (Hartree): 0.249602
Internal energy at 0 K (Hartree): -390.695757
Internal energy at 298.15 K (Hartree): -390.683663
Enthalpy at 298.15 K (Hartree): -390.682719
Free energy at 298.15 K (Hartree): -390.733026
Heat capacity at 298.15 K (cal/mol K): 44.406
Atomization energy at 0 K (kcal/mol): -2417.2198887921
Atomization energy at 298.15 K (kcal/mol): -2433.6267391061
Atomization enthalpy at 298.15 K (kcal/mol): -2449.039615164
Atomization free energy at 298.15 K (kcal/mol): -2237.8677764481