Molecule SMILES: OC12CC(CC1)C21CC1
Rotational constants A, B, C (GHz): 2.2791, 1.83747, 1.48476
Dipole moment mu (Debye): 1.3087
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1015.0352
Zero-point vibrational energy (Hartree): 0.183856
Internal energy at 0 K (Hartree): -387.066993
Internal energy at 298.15 K (Hartree): -387.059017
Enthalpy at 298.15 K (Hartree): -387.058073
Free energy at 298.15 K (Hartree): -387.098799
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -2023.6926796581
Atomization energy at 298.15 K (kcal/mol): -2037.3522955701
Atomization enthalpy at 298.15 K (kcal/mol): -2049.207195598
Atomization free energy at 298.15 K (kcal/mol): -1881.0253709631