Molecule SMILES: CC1CC2=CCCOC12
Rotational constants A, B, C (GHz): 2.70829, 1.56076, 1.23599
Dipole moment mu (Debye): 1.079
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1103.3136
Zero-point vibrational energy (Hartree): 0.184065
Internal energy at 0 K (Hartree): -387.082754
Internal energy at 298.15 K (Hartree): -387.07458
Enthalpy at 298.15 K (Hartree): -387.073636
Free energy at 298.15 K (Hartree): -387.115219
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -2033.5828490071
Atomization energy at 298.15 K (kcal/mol): -2047.1182181371
Atomization enthalpy at 298.15 K (kcal/mol): -2058.973118165
Atomization free energy at 298.15 K (kcal/mol): -1891.3290687431