Molecule SMILES: CC(C)CCC(C)CO
Rotational constants A, B, C (GHz): 3.69728, 0.56524, 0.54914
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 2186.4163
Zero-point vibrational energy (Hartree): 0.249397
Internal energy at 0 K (Hartree): -390.703567
Internal energy at 298.15 K (Hartree): -390.691364
Enthalpy at 298.15 K (Hartree): -390.69042
Free energy at 298.15 K (Hartree): -390.741762
Heat capacity at 298.15 K (cal/mol K): 44.021
Atomization energy at 0 K (kcal/mol): -2422.1207340821
Atomization energy at 298.15 K (kcal/mol): -2438.4591859151
Atomization enthalpy at 298.15 K (kcal/mol): -2453.872061973
Atomization free energy at 298.15 K (kcal/mol): -2243.3496950721