Molecule SMILES: CC(C)(C)OCCCO
Rotational constants A, B, C (GHz): 3.77897, 0.58697, 0.57905
Dipole moment mu (Debye): 2.2793
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 2072.0579
Zero-point vibrational energy (Hartree): 0.224878
Internal energy at 0 K (Hartree): -426.624911
Internal energy at 298.15 K (Hartree): -426.612882
Enthalpy at 298.15 K (Hartree): -426.611937
Free energy at 298.15 K (Hartree): -426.663007
Heat capacity at 298.15 K (cal/mol K): 43.041
Atomization energy at 0 K (kcal/mol): -2236.4301533291
Atomization energy at 298.15 K (kcal/mol): -2251.1000587311
Atomization enthalpy at 298.15 K (kcal/mol): -2265.3263152701
Atomization free energy at 298.15 K (kcal/mol): -2070.711929028