Molecule SMILES: C1CC2CC=CCC2O1
Rotational constants A, B, C (GHz): 3.15934, 1.46411, 1.05721
Dipole moment mu (Debye): 1.4548
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1156.251
Zero-point vibrational energy (Hartree): 0.186096
Internal energy at 0 K (Hartree): -387.115567
Internal energy at 298.15 K (Hartree): -387.10794
Enthalpy at 298.15 K (Hartree): -387.106996
Free energy at 298.15 K (Hartree): -387.147852
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -2054.1733018241
Atomization energy at 298.15 K (kcal/mol): -2068.0519183771
Atomization enthalpy at 298.15 K (kcal/mol): -2079.906818405
Atomization free energy at 298.15 K (kcal/mol): -1911.8065699401