Molecule SMILES: C1OC1C1CC11CCO1
Rotational constants A, B, C (GHz): 3.56677, 1.02991, 0.92837
Dipole moment mu (Debye): 1.9876
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1313.3068
Zero-point vibrational energy (Hartree): 0.158364
Internal energy at 0 K (Hartree): -422.96164
Internal energy at 298.15 K (Hartree): -422.953162
Enthalpy at 298.15 K (Hartree): -422.952218
Free energy at 298.15 K (Hartree): -422.9958
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1821.2494911321
Atomization energy at 298.15 K (kcal/mol): -1832.8163645291
Atomization enthalpy at 298.15 K (kcal/mol): -1843.485272547
Atomization free energy at 298.15 K (kcal/mol): -1693.174276723