Molecule SMILES: OC1C2CC2C11CCC1
Rotational constants A, B, C (GHz): 2.68077, 1.49757, 1.26638
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1098.6868
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -387.048032
Internal energy at 298.15 K (Hartree): -387.039746
Enthalpy at 298.15 K (Hartree): -387.038802
Free energy at 298.15 K (Hartree): -387.080714
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -2011.794481509
Atomization energy at 298.15 K (kcal/mol): -2025.2595696311
Atomization enthalpy at 298.15 K (kcal/mol): -2037.114469659
Atomization free energy at 298.15 K (kcal/mol): -1869.676870698