Molecule SMILES: CCCc1ccoc1C
Rotational constants A, B, C (GHz): 3.04114, 0.96686, 0.77844
Dipole moment mu (Debye): 0.6892
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1528.7342
Zero-point vibrational energy (Hartree): 0.182045
Internal energy at 0 K (Hartree): -387.137531
Internal energy at 298.15 K (Hartree): -387.127886
Enthalpy at 298.15 K (Hartree): -387.126942
Free energy at 298.15 K (Hartree): -387.172923
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -2067.9559095001
Atomization energy at 298.15 K (kcal/mol): -2080.5682128911
Atomization enthalpy at 298.15 K (kcal/mol): -2092.423112919
Atomization free energy at 298.15 K (kcal/mol): -1927.5388480791