Molecule SMILES: CC(C)CC(C)CO
Rotational constants A, B, C (GHz): 3.8494, 0.89104, 0.86909
Dipole moment mu (Debye): 1.2607
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1483.2479
Zero-point vibrational energy (Hartree): 0.221014
Internal energy at 0 K (Hartree): -351.415106
Internal energy at 298.15 K (Hartree): -351.404271
Enthalpy at 298.15 K (Hartree): -351.403327
Free energy at 298.15 K (Hartree): -351.450975
Heat capacity at 298.15 K (cal/mol K): 39.16
Atomization energy at 0 K (kcal/mol): -2145.299531295
Atomization energy at 298.15 K (kcal/mol): -2159.8301296991
Atomization enthalpy at 298.15 K (kcal/mol): -2173.464645251
Atomization free energy at 298.15 K (kcal/mol): -1987.5669865281