Molecule SMILES: OC1COC2CCC12
Rotational constants A, B, C (GHz): 3.11781, 2.2333, 1.58752
Dipole moment mu (Debye): 1.0392
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 842.8827
Zero-point vibrational energy (Hartree): 0.155478
Internal energy at 0 K (Hartree): -384.927746
Internal energy at 298.15 K (Hartree): -384.920583
Enthalpy at 298.15 K (Hartree): -384.919639
Free energy at 298.15 K (Hartree): -384.959286
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1703.8287520341
Atomization energy at 298.15 K (kcal/mol): -1715.3316195131
Atomization enthalpy at 298.15 K (kcal/mol): -1725.408159035
Atomization free energy at 298.15 K (kcal/mol): -1583.2365824501