Molecule SMILES: CC1C2C3CC2C3C1O
Rotational constants A, B, C (GHz): 2.99917, 1.55847, 1.27953
Dipole moment mu (Debye): 1.333
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1067.2479
Zero-point vibrational energy (Hartree): 0.184355
Internal energy at 0 K (Hartree): -387.054683
Internal energy at 298.15 K (Hartree): -387.046892
Enthalpy at 298.15 K (Hartree): -387.045948
Free energy at 298.15 K (Hartree): -387.086645
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -2015.9680438681
Atomization energy at 298.15 K (kcal/mol): -2029.7437489451
Atomization enthalpy at 298.15 K (kcal/mol): -2041.598648973
Atomization free energy at 298.15 K (kcal/mol): -1873.398626577