Molecule SMILES: CC1=CCOCC=C1C
Rotational constants A, B, C (GHz): 2.46842, 1.44103, 1.07489
Dipole moment mu (Debye): 2.1371
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1211.9805
Zero-point vibrational energy (Hartree): 0.182698
Internal energy at 0 K (Hartree): -387.0975
Internal energy at 298.15 K (Hartree): -387.088452
Enthalpy at 298.15 K (Hartree): -387.087508
Free energy at 298.15 K (Hartree): -387.130721
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -2042.8360967211
Atomization energy at 298.15 K (kcal/mol): -2055.8230229851
Atomization enthalpy at 298.15 K (kcal/mol): -2067.677923013
Atomization free energy at 298.15 K (kcal/mol): -1901.056713261