Molecule SMILES: COC1CCCC2CC12
Rotational constants A, B, C (GHz): 2.83997, 1.26659, 0.97579
Dipole moment mu (Debye): 1.1287
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1298.7346
Zero-point vibrational energy (Hartree): 0.2077
Internal energy at 0 K (Hartree): -388.285277
Internal energy at 298.15 K (Hartree): -388.276442
Enthalpy at 298.15 K (Hartree): -388.275498
Free energy at 298.15 K (Hartree): -388.318848
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -2160.3252343001
Atomization energy at 298.15 K (kcal/mol): -2175.2229254691
Atomization enthalpy at 298.15 K (kcal/mol): -2188.263817507
Atomization free energy at 298.15 K (kcal/mol): -2005.3945172181