Molecule SMILES: C1CC2C=CC3OC1C23
Rotational constants A, B, C (GHz): 2.5269, 2.26372, 1.55421
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 905.4797
Zero-point vibrational energy (Hartree): 0.163491
Internal energy at 0 K (Hartree): -385.898715
Internal energy at 298.15 K (Hartree): -385.892322
Enthalpy at 298.15 K (Hartree): -385.891378
Free energy at 298.15 K (Hartree): -385.929313
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1918.43934007
Atomization energy at 298.15 K (kcal/mol): -1931.3151972411
Atomization enthalpy at 298.15 K (kcal/mol): -1941.984105259
Atomization free energy at 298.15 K (kcal/mol): -1788.3849622751