Molecule SMILES: OC12CCC(CC1)OC2
Rotational constants A, B, C (GHz): 2.50048, 1.62441, 1.60262
Dipole moment mu (Debye): 1.3609
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 993.7753
Zero-point vibrational energy (Hartree): 0.1856
Internal energy at 0 K (Hartree): -424.247677
Internal energy at 298.15 K (Hartree): -424.239866
Enthalpy at 298.15 K (Hartree): -424.238922
Free energy at 298.15 K (Hartree): -424.279657
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -2000.3976630511
Atomization energy at 298.15 K (kcal/mol): -2014.160190439
Atomization enthalpy at 298.15 K (kcal/mol): -2026.015090467
Atomization free energy at 298.15 K (kcal/mol): -1857.58351725