Molecule SMILES: C1CC2OCCC12
Rotational constants A, B, C (GHz): 4.38181, 2.97524, 2.27355
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 648.3037
Zero-point vibrational energy (Hartree): 0.151034
Internal energy at 0 K (Hartree): -309.71603
Internal energy at 298.15 K (Hartree): -309.710056
Enthalpy at 298.15 K (Hartree): -309.709112
Free energy at 298.15 K (Hartree): -309.74596
Heat capacity at 298.15 K (cal/mol K): 23.288
Atomization energy at 0 K (kcal/mol): -1611.498960301
Atomization energy at 298.15 K (kcal/mol): -1622.859383237
Atomization enthalpy at 298.15 K (kcal/mol): -1632.343554263
Atomization free energy at 298.15 K (kcal/mol): -1499.2796433041