Molecule SMILES: OC12CCC(C1)COC2
Rotational constants A, B, C (GHz): 2.46157, 1.76004, 1.4598
Dipole moment mu (Debye): 0.6209
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1002.6319
Zero-point vibrational energy (Hartree): 0.18561
Internal energy at 0 K (Hartree): -424.246107
Internal energy at 298.15 K (Hartree): -424.238502
Enthalpy at 298.15 K (Hartree): -424.237557
Free energy at 298.15 K (Hartree): -424.277536
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1999.4124739211
Atomization energy at 298.15 K (kcal/mol): -2013.3042681631
Atomization enthalpy at 298.15 K (kcal/mol): -2025.158540682
Atomization free energy at 298.15 K (kcal/mol): -1856.252570661