Molecule SMILES: C1CC11CC2OC2CO1
Rotational constants A, B, C (GHz): 3.03787, 1.55177, 1.3319
Dipole moment mu (Debye): 0.9713
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1020.757
Zero-point vibrational energy (Hartree): 0.160316
Internal energy at 0 K (Hartree): -422.996739
Internal energy at 298.15 K (Hartree): -422.989287
Enthalpy at 298.15 K (Hartree): -422.988343
Free energy at 298.15 K (Hartree): -423.028426
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1843.2744295231
Atomization energy at 298.15 K (kcal/mol): -1855.4851271541
Atomization enthalpy at 298.15 K (kcal/mol): -1866.154035172
Atomization free energy at 298.15 K (kcal/mol): -1713.6473853571