Molecule SMILES: OC1C2CCC2C11CC1
Rotational constants A, B, C (GHz): 2.36463, 1.69615, 1.27409
Dipole moment mu (Debye): 1.4975
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1082.2209
Zero-point vibrational energy (Hartree): 0.183321
Internal energy at 0 K (Hartree): -387.046983
Internal energy at 298.15 K (Hartree): -387.038734
Enthalpy at 298.15 K (Hartree): -387.037789
Free energy at 298.15 K (Hartree): -387.079787
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -2011.1362245681
Atomization energy at 298.15 K (kcal/mol): -2024.624530523
Atomization enthalpy at 298.15 K (kcal/mol): -2036.478803042
Atomization free energy at 298.15 K (kcal/mol): -1869.0951698551