Molecule SMILES: CCCC(C)C(C)CO
Rotational constants A, B, C (GHz): 3.25416, 0.68095, 0.59509
Dipole moment mu (Debye): 1.3582
Isotropic polarizability alpha (Bohr^3): 93.12
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1987.6517
Zero-point vibrational energy (Hartree): 0.249713
Internal energy at 0 K (Hartree): -390.698556
Internal energy at 298.15 K (Hartree): -390.686354
Enthalpy at 298.15 K (Hartree): -390.68541
Free energy at 298.15 K (Hartree): -390.73685
Heat capacity at 298.15 K (cal/mol K): 44.013
Atomization energy at 0 K (kcal/mol): -2418.9762864831
Atomization energy at 298.15 K (kcal/mol): -2435.3153658251
Atomization enthalpy at 298.15 K (kcal/mol): -2450.728241883
Atomization free energy at 298.15 K (kcal/mol): -2240.2673708641