Molecule SMILES: CC1OC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.6927, 1.76176, 1.75271
Dipole moment mu (Debye): 1.2055
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 927.424
Zero-point vibrational energy (Hartree): 0.161247
Internal energy at 0 K (Hartree): -385.891734
Internal energy at 298.15 K (Hartree): -385.884632
Enthalpy at 298.15 K (Hartree): -385.883688
Free energy at 298.15 K (Hartree): -385.922626
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1914.058699741
Atomization energy at 298.15 K (kcal/mol): -1926.489653031
Atomization enthalpy at 298.15 K (kcal/mol): -1937.158561049
Atomization free energy at 298.15 K (kcal/mol): -1784.188809592