Molecule SMILES: OC1C2CCC3CC2C13
Rotational constants A, B, C (GHz): 2.64134, 1.78413, 1.59665
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 962.0804
Zero-point vibrational energy (Hartree): 0.186181
Internal energy at 0 K (Hartree): -387.070982
Internal energy at 298.15 K (Hartree): -387.063769
Enthalpy at 298.15 K (Hartree): -387.062825
Free energy at 298.15 K (Hartree): -387.10209
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -2026.1958130591
Atomization energy at 298.15 K (kcal/mol): -2040.334218338
Atomization enthalpy at 298.15 K (kcal/mol): -2052.189118366
Atomization free energy at 298.15 K (kcal/mol): -1883.090503082