Molecule SMILES: CCC1CC11OCC=C1
Rotational constants A, B, C (GHz): 3.91268, 0.99931, 0.91431
Dipole moment mu (Debye): 1.2922
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1381.5323
Zero-point vibrational energy (Hartree): 0.181928
Internal energy at 0 K (Hartree): -387.083871
Internal energy at 298.15 K (Hartree): -387.074888
Enthalpy at 298.15 K (Hartree): -387.073944
Free energy at 298.15 K (Hartree): -387.117961
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -2034.28377656
Atomization energy at 298.15 K (kcal/mol): -2047.3114909091
Atomization enthalpy at 298.15 K (kcal/mol): -2059.166390937
Atomization free energy at 298.15 K (kcal/mol): -1893.049698421