Molecule SMILES: CCC1OC11C2CC1C2
Rotational constants A, B, C (GHz): 4.27215, 1.01381, 0.95174
Dipole moment mu (Debye): 1.6691
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3488
Electronic spatial extent r2 (Bohr^2): 1345.865
Zero-point vibrational energy (Hartree): 0.18249
Internal energy at 0 K (Hartree): -387.023446
Internal energy at 298.15 K (Hartree): -387.015049
Enthalpy at 298.15 K (Hartree): -387.014105
Free energy at 298.15 K (Hartree): -387.056636
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -1996.366545235
Atomization energy at 298.15 K (kcal/mol): -2009.761979858
Atomization enthalpy at 298.15 K (kcal/mol): -2021.616879886
Atomization free energy at 298.15 K (kcal/mol): -1854.567708996