Molecule SMILES: CC12OCCC1CC=C2
Rotational constants A, B, C (GHz): 2.1771, 1.92, 1.4579
Dipole moment mu (Debye): 1.4865
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1025.7964
Zero-point vibrational energy (Hartree): 0.184505
Internal energy at 0 K (Hartree): -387.120171
Internal energy at 298.15 K (Hartree): -387.112207
Enthalpy at 298.15 K (Hartree): -387.111263
Free energy at 298.15 K (Hartree): -387.152589
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -2057.0623532601
Atomization energy at 298.15 K (kcal/mol): -2070.72949928
Atomization enthalpy at 298.15 K (kcal/mol): -2082.584399308
Atomization free energy at 298.15 K (kcal/mol): -1914.779080073