Molecule SMILES: C1C=CC2CCCOC12
Rotational constants A, B, C (GHz): 3.16626, 1.48276, 1.07487
Dipole moment mu (Debye): 1.1489
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1145.3424
Zero-point vibrational energy (Hartree): 0.186259
Internal energy at 0 K (Hartree): -387.108433
Internal energy at 298.15 K (Hartree): -387.101177
Enthalpy at 298.15 K (Hartree): -387.100233
Free energy at 298.15 K (Hartree): -387.139773
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -2049.6966526181
Atomization energy at 298.15 K (kcal/mol): -2063.8080750101
Atomization enthalpy at 298.15 K (kcal/mol): -2075.662975038
Atomization free energy at 298.15 K (kcal/mol): -1906.7369247291