Molecule SMILES: C1CC2OCC1CC=C2
Rotational constants A, B, C (GHz): 2.13092, 1.98327, 1.71558
Dipole moment mu (Debye): 1.5668
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 965.3847
Zero-point vibrational energy (Hartree): 0.18697
Internal energy at 0 K (Hartree): -387.105376
Internal energy at 298.15 K (Hartree): -387.098033
Enthalpy at 298.15 K (Hartree): -387.097089
Free energy at 298.15 K (Hartree): -387.136998
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -2047.778357605
Atomization energy at 298.15 K (kcal/mol): -2061.835186714
Atomization enthalpy at 298.15 K (kcal/mol): -2073.690086742
Atomization free energy at 298.15 K (kcal/mol): -1904.995587254