Molecule SMILES: C1CC11CC2OC12
Rotational constants A, B, C (GHz): 5.95067, 2.33797, 2.117
Dipole moment mu (Debye): 1.8479
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 660.044
Zero-point vibrational energy (Hartree): 0.125282
Internal energy at 0 K (Hartree): -308.457113
Internal energy at 298.15 K (Hartree): -308.451203
Enthalpy at 298.15 K (Hartree): -308.450259
Free energy at 298.15 K (Hartree): -308.486567
Heat capacity at 298.15 K (cal/mol K): 23.262
Atomization energy at 0 K (kcal/mol): -1449.368832462
Atomization energy at 298.15 K (kcal/mol): -1458.9923104861
Atomization enthalpy at 298.15 K (kcal/mol): -1467.290489502
Atomization free energy at 298.15 K (kcal/mol): -1350.221782953