Molecule SMILES: OC12CCC1CC21CC1
Rotational constants A, B, C (GHz): 2.55298, 1.56983, 1.35062
Dipole moment mu (Debye): 1.2891
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1072.6659
Zero-point vibrational energy (Hartree): 0.182812
Internal energy at 0 K (Hartree): -387.052826
Internal energy at 298.15 K (Hartree): -387.044547
Enthalpy at 298.15 K (Hartree): -387.043603
Free energy at 298.15 K (Hartree): -387.085479
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2014.802759655
Atomization energy at 298.15 K (kcal/mol): -2028.2722403401
Atomization enthalpy at 298.15 K (kcal/mol): -2040.127140368
Atomization free energy at 298.15 K (kcal/mol): -1872.666951083