Molecule SMILES: OCCC1CC2CCC12
Rotational constants A, B, C (GHz): 3.84185, 0.8218, 0.77073
Dipole moment mu (Debye): 1.3797
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1573.6995
Zero-point vibrational energy (Hartree): 0.206408
Internal energy at 0 K (Hartree): -388.257994
Internal energy at 298.15 K (Hartree): -388.248698
Enthalpy at 298.15 K (Hartree): -388.247753
Free energy at 298.15 K (Hartree): -388.292925
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -2143.204906253
Atomization energy at 298.15 K (kcal/mol): -2157.813315773
Atomization enthalpy at 298.15 K (kcal/mol): -2170.853580302
Atomization free energy at 298.15 K (kcal/mol): -1989.127601411