Molecule SMILES: CCC(C)(C)OCCO
Rotational constants A, B, C (GHz): 2.22582, 0.95461, 0.8683
Dipole moment mu (Debye): 2.3551
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1553.5561
Zero-point vibrational energy (Hartree): 0.225609
Internal energy at 0 K (Hartree): -426.628154
Internal energy at 298.15 K (Hartree): -426.616502
Enthalpy at 298.15 K (Hartree): -426.615558
Free energy at 298.15 K (Hartree): -426.665666
Heat capacity at 298.15 K (cal/mol K): 42.557
Atomization energy at 0 K (kcal/mol): -2238.4651650161
Atomization energy at 298.15 K (kcal/mol): -2253.3716413111
Atomization enthalpy at 298.15 K (kcal/mol): -2267.5985253591
Atomization free energy at 298.15 K (kcal/mol): -2072.380475459