Molecule SMILES: C1CC2C3OC2C3C=C1
Rotational constants A, B, C (GHz): 3.1442, 1.65823, 1.27921
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1011.595
Zero-point vibrational energy (Hartree): 0.162071
Internal energy at 0 K (Hartree): -385.824961
Internal energy at 298.15 K (Hartree): -385.818128
Enthalpy at 298.15 K (Hartree): -385.817184
Free energy at 298.15 K (Hartree): -385.855963
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1872.158041284
Atomization energy at 298.15 K (kcal/mol): -1884.7577944951
Atomization enthalpy at 298.15 K (kcal/mol): -1895.426702513
Atomization free energy at 298.15 K (kcal/mol): -1742.357177125