Molecule SMILES: CCCCC(C)CO
Rotational constants A, B, C (GHz): 5.65526, 0.68269, 0.64085
Dipole moment mu (Debye): 1.3384
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1827.3067
Zero-point vibrational energy (Hartree): 0.221402
Internal energy at 0 K (Hartree): -351.415262
Internal energy at 298.15 K (Hartree): -351.40434
Enthalpy at 298.15 K (Hartree): -351.403396
Free energy at 298.15 K (Hartree): -351.451798
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -2145.397422699
Atomization energy at 298.15 K (kcal/mol): -2159.8734278201
Atomization enthalpy at 298.15 K (kcal/mol): -2173.507943372
Atomization free energy at 298.15 K (kcal/mol): -1988.0834264351