Molecule SMILES: OC1C2CC2C2CCC12
Rotational constants A, B, C (GHz): 2.35617, 1.89966, 1.37371
Dipole moment mu (Debye): 1.3977
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1019.0173
Zero-point vibrational energy (Hartree): 0.185227
Internal energy at 0 K (Hartree): -387.070767
Internal energy at 298.15 K (Hartree): -387.063133
Enthalpy at 298.15 K (Hartree): -387.062189
Free energy at 298.15 K (Hartree): -387.102579
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -2026.060898624
Atomization energy at 298.15 K (kcal/mol): -2039.935122614
Atomization enthalpy at 298.15 K (kcal/mol): -2051.790022642
Atomization free energy at 298.15 K (kcal/mol): -1883.3973549831