Molecule SMILES: C1OC11CCC=CC1
Rotational constants A, B, C (GHz): 3.74222, 1.90498, 1.50886
Dipole moment mu (Debye): 1.7078
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 882.88
Zero-point vibrational energy (Hartree): 0.155345
Internal energy at 0 K (Hartree): -347.803944
Internal energy at 298.15 K (Hartree): -347.796976
Enthalpy at 298.15 K (Hartree): -347.796032
Free energy at 298.15 K (Hartree): -347.834923
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1762.817735579
Atomization energy at 298.15 K (kcal/mol): -1774.443594822
Atomization enthalpy at 298.15 K (kcal/mol): -1784.520134344
Atomization free energy at 298.15 K (kcal/mol): -1642.129557118