Molecule SMILES: OC1CC11CC2CC1C2
Rotational constants A, B, C (GHz): 3.35269, 1.31211, 1.22981
Dipole moment mu (Debye): 1.1449
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1114.3362
Zero-point vibrational energy (Hartree): 0.184512
Internal energy at 0 K (Hartree): -387.060788
Internal energy at 298.15 K (Hartree): -387.053093
Enthalpy at 298.15 K (Hartree): -387.052149
Free energy at 298.15 K (Hartree): -387.092614
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -2019.7989863131
Atomization energy at 298.15 K (kcal/mol): -2033.634932254
Atomization enthalpy at 298.15 K (kcal/mol): -2045.489832282
Atomization free energy at 298.15 K (kcal/mol): -1877.1442277981