Molecule SMILES: C1OC11C2CC1CC2
Rotational constants A, B, C (GHz): 3.7576, 2.04881, 1.8898
Dipole moment mu (Debye): 1.7025
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 798.7689
Zero-point vibrational energy (Hartree): 0.156246
Internal energy at 0 K (Hartree): -347.772932
Internal energy at 298.15 K (Hartree): -347.766583
Enthalpy at 298.15 K (Hartree): -347.765638
Free energy at 298.15 K (Hartree): -347.803063
Heat capacity at 298.15 K (cal/mol K): 26.098
Atomization energy at 0 K (kcal/mol): -1743.3574264711
Atomization energy at 298.15 K (kcal/mol): -1755.371713785
Atomization enthalpy at 298.15 K (kcal/mol): -1765.447625798
Atomization free energy at 298.15 K (kcal/mol): -1622.137120378