Molecule SMILES: C1CC(C1)C1OCC=C1
Rotational constants A, B, C (GHz): 4.26385, 1.01152, 0.86794
Dipole moment mu (Debye): 1.3888
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1377.2879
Zero-point vibrational energy (Hartree): 0.183641
Internal energy at 0 K (Hartree): -387.081548
Internal energy at 298.15 K (Hartree): -387.073178
Enthalpy at 298.15 K (Hartree): -387.072234
Free energy at 298.15 K (Hartree): -387.1154
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -2032.826073153
Atomization energy at 298.15 K (kcal/mol): -2046.2384505191
Atomization enthalpy at 298.15 K (kcal/mol): -2058.093350547
Atomization free energy at 298.15 K (kcal/mol): -1891.4426478721