Molecule SMILES: CC1C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.81101, 2.30698, 1.75196
Dipole moment mu (Debye): 2.4567
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 828.9734
Zero-point vibrational energy (Hartree): 0.154665
Internal energy at 0 K (Hartree): -384.90333
Internal energy at 298.15 K (Hartree): -384.895972
Enthalpy at 298.15 K (Hartree): -384.895028
Free energy at 298.15 K (Hartree): -384.934976
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1688.50749229
Atomization energy at 298.15 K (kcal/mol): -1699.887995514
Atomization enthalpy at 298.15 K (kcal/mol): -1709.9645350361
Atomization free energy at 298.15 K (kcal/mol): -1567.98183866