Molecule SMILES: C1CC2OC(C=C2)C=C1
Rotational constants A, B, C (GHz): 2.35908, 2.11329, 1.56639
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 934.7778
Zero-point vibrational energy (Hartree): 0.162498
Internal energy at 0 K (Hartree): -385.898935
Internal energy at 298.15 K (Hartree): -385.892054
Enthalpy at 298.15 K (Hartree): -385.891109
Free energy at 298.15 K (Hartree): -385.929764
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1918.57739205
Atomization energy at 298.15 K (kcal/mol): -1931.147024829
Atomization enthalpy at 298.15 K (kcal/mol): -1941.815305338
Atomization free energy at 298.15 K (kcal/mol): -1788.667968834