Molecule SMILES: CCC12OC1C(C)C2C
Rotational constants A, B, C (GHz): 2.8869, 1.23535, 1.03381
Dipole moment mu (Debye): 1.7141
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1294.8344
Zero-point vibrational energy (Hartree): 0.203921
Internal energy at 0 K (Hartree): -388.271753
Internal energy at 298.15 K (Hartree): -388.261778
Enthalpy at 298.15 K (Hartree): -388.260834
Free energy at 298.15 K (Hartree): -388.30633
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -2151.838802584
Atomization energy at 298.15 K (kcal/mol): -2166.021133493
Atomization enthalpy at 298.15 K (kcal/mol): -2179.062025531
Atomization free energy at 298.15 K (kcal/mol): -1997.539359556