Molecule SMILES: CCC1(CCC1)OCC
Rotational constants A, B, C (GHz): 2.08319, 1.21491, 0.92508
Dipole moment mu (Debye): 0.9469
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1445.7971
Zero-point vibrational energy (Hartree): 0.227452
Internal energy at 0 K (Hartree): -389.486401
Internal energy at 298.15 K (Hartree): -389.475844
Enthalpy at 298.15 K (Hartree): -389.4749
Free energy at 298.15 K (Hartree): -389.52199
Heat capacity at 298.15 K (cal/mol K): 39.408
Atomization energy at 0 K (kcal/mol): -2286.1897345021
Atomization energy at 298.15 K (kcal/mol): -2301.783960661
Atomization enthalpy at 298.15 K (kcal/mol): -2316.010844709
Atomization free energy at 298.15 K (kcal/mol): -2119.15436881