Molecule SMILES: CC1(OCCCO1)C
Rotational constants A, B, C (GHz): 3.17646, 1.87093, 1.65557
Dipole moment mu (Debye): 1.5433
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 910.3541
Zero-point vibrational energy (Hartree): 0.177081
Internal energy at 0 K (Hartree): -386.156675
Internal energy at 298.15 K (Hartree): -386.148605
Enthalpy at 298.15 K (Hartree): -386.14766
Free energy at 298.15 K (Hartree): -386.188367
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1847.1411399811
Atomization energy at 298.15 K (kcal/mol): -1859.851962285
Atomization enthalpy at 298.15 K (kcal/mol): -1871.113866308
Atomization free energy at 298.15 K (kcal/mol): -1713.273389993