Molecule SMILES: C1OC2CCC=CCC12
Rotational constants A, B, C (GHz): 2.863, 1.4943, 1.07722
Dipole moment mu (Debye): 1.5768
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1152.1809
Zero-point vibrational energy (Hartree): 0.185554
Internal energy at 0 K (Hartree): -387.085229
Internal energy at 298.15 K (Hartree): -387.077448
Enthalpy at 298.15 K (Hartree): -387.076504
Free energy at 298.15 K (Hartree): -387.117655
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -2035.1359337821
Atomization energy at 298.15 K (kcal/mol): -2048.9179139491
Atomization enthalpy at 298.15 K (kcal/mol): -2060.772813977
Atomization free energy at 298.15 K (kcal/mol): -1892.8576806671