Molecule SMILES: CC(C)(C)CCCCO
Rotational constants A, B, C (GHz): 3.74583, 0.54065, 0.53442
Dipole moment mu (Debye): 1.3508
Isotropic polarizability alpha (Bohr^3): 93.2
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 2238.0251
Zero-point vibrational energy (Hartree): 0.249066
Internal energy at 0 K (Hartree): -390.702898
Internal energy at 298.15 K (Hartree): -390.69073
Enthalpy at 298.15 K (Hartree): -390.689786
Free energy at 298.15 K (Hartree): -390.7407
Heat capacity at 298.15 K (cal/mol K): 44.386
Atomization energy at 0 K (kcal/mol): -2421.7009305611
Atomization energy at 298.15 K (kcal/mol): -2438.0613452091
Atomization enthalpy at 298.15 K (kcal/mol): -2453.474221267
Atomization free energy at 298.15 K (kcal/mol): -2242.6832805141