Molecule SMILES: OC1CCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.58096, 1.71465, 1.3344
Dipole moment mu (Debye): 1.4058
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1038.4344
Zero-point vibrational energy (Hartree): 0.185917
Internal energy at 0 K (Hartree): -387.071434
Internal energy at 298.15 K (Hartree): -387.063988
Enthalpy at 298.15 K (Hartree): -387.063044
Free energy at 298.15 K (Hartree): -387.10296
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -2026.4794471271
Atomization energy at 298.15 K (kcal/mol): -2040.471642809
Atomization enthalpy at 298.15 K (kcal/mol): -2052.326542837
Atomization free energy at 298.15 K (kcal/mol): -1883.636435912