Molecule SMILES: OCC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.2046, 0.99822, 0.9335
Dipole moment mu (Debye): 1.3622
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1292.1104
Zero-point vibrational energy (Hartree): 0.158512
Internal energy at 0 K (Hartree): -422.9678
Internal energy at 298.15 K (Hartree): -422.959335
Enthalpy at 298.15 K (Hartree): -422.958391
Free energy at 298.15 K (Hartree): -423.001042
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1825.1149465721
Atomization energy at 298.15 K (kcal/mol): -1836.689977586
Atomization enthalpy at 298.15 K (kcal/mol): -1847.358885604
Atomization free energy at 298.15 K (kcal/mol): -1696.4636789011