Molecule SMILES: CCC(CC)CC(C)O
Rotational constants A, B, C (GHz): 2.43604, 0.88421, 0.7163
Dipole moment mu (Debye): 1.6122
Isotropic polarizability alpha (Bohr^3): 92.84
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1742.4029
Zero-point vibrational energy (Hartree): 0.249751
Internal energy at 0 K (Hartree): -390.704265
Internal energy at 298.15 K (Hartree): -390.692277
Enthalpy at 298.15 K (Hartree): -390.691333
Free energy at 298.15 K (Hartree): -390.741787
Heat capacity at 298.15 K (cal/mol K): 43.944
Atomization energy at 0 K (kcal/mol): -2422.5587353641
Atomization energy at 298.15 K (kcal/mol): -2439.0321016321
Atomization enthalpy at 298.15 K (kcal/mol): -2454.44497769
Atomization free energy at 298.15 K (kcal/mol): -2243.3653827971