Molecule SMILES: C1C2OC22CCC=CC12
Rotational constants A, B, C (GHz): 2.90056, 1.75382, 1.28
Dipole moment mu (Debye): 1.9218
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1011.8304
Zero-point vibrational energy (Hartree): 0.161409
Internal energy at 0 K (Hartree): -385.871531
Internal energy at 298.15 K (Hartree): -385.864421
Enthalpy at 298.15 K (Hartree): -385.863476
Free energy at 298.15 K (Hartree): -385.90283
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1901.3811354141
Atomization energy at 298.15 K (kcal/mol): -1913.807068632
Atomization enthalpy at 298.15 K (kcal/mol): -1924.475349141
Atomization free energy at 298.15 K (kcal/mol): -1771.766641428