Molecule SMILES: C1OC11C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.70806, 1.80081, 1.61089
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 937.0855
Zero-point vibrational energy (Hartree): 0.161872
Internal energy at 0 K (Hartree): -385.874302
Internal energy at 298.15 K (Hartree): -385.867432
Enthalpy at 298.15 K (Hartree): -385.866488
Free energy at 298.15 K (Hartree): -385.905138
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1903.119962853
Atomization energy at 298.15 K (kcal/mol): -1915.6964982311
Atomization enthalpy at 298.15 K (kcal/mol): -1926.365406249
Atomization free energy at 298.15 K (kcal/mol): -1773.2149322