Molecule SMILES: OCC1CC2CCC12O
Rotational constants A, B, C (GHz): 2.49908, 1.378, 1.20141
Dipole moment mu (Debye): 2.6392
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1150.8867
Zero-point vibrational energy (Hartree): 0.182124
Internal energy at 0 K (Hartree): -424.193725
Internal energy at 298.15 K (Hartree): -424.184618
Enthalpy at 298.15 K (Hartree): -424.183674
Free energy at 298.15 K (Hartree): -424.227651
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1966.542297483
Atomization energy at 298.15 K (kcal/mol): -1979.491573207
Atomization enthalpy at 298.15 K (kcal/mol): -1991.346473235
Atomization free energy at 298.15 K (kcal/mol): -1824.949284196