Molecule SMILES: OC1CC(C1)C1(O)CC1
Rotational constants A, B, C (GHz): 3.95252, 0.9447, 0.93438
Dipole moment mu (Debye): 2.6442
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1354.9242
Zero-point vibrational energy (Hartree): 0.180699
Internal energy at 0 K (Hartree): -424.191823
Internal energy at 298.15 K (Hartree): -424.18221
Enthalpy at 298.15 K (Hartree): -424.181266
Free energy at 298.15 K (Hartree): -424.226477
Heat capacity at 298.15 K (cal/mol K): 36.361
Atomization energy at 0 K (kcal/mol): -1965.3487753651
Atomization energy at 298.15 K (kcal/mol): -1977.9805315351
Atomization enthalpy at 298.15 K (kcal/mol): -1989.835431563
Atomization free energy at 298.15 K (kcal/mol): -1824.21258863