Molecule SMILES: C1CC23CCCC12CO3
Rotational constants A, B, C (GHz): 2.42283, 1.78203, 1.73465
Dipole moment mu (Debye): 1.6975
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 967.2043
Zero-point vibrational energy (Hartree): 0.18493
Internal energy at 0 K (Hartree): -387.069036
Internal energy at 298.15 K (Hartree): -387.061685
Enthalpy at 298.15 K (Hartree): -387.060741
Free energy at 298.15 K (Hartree): -387.100397
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -2024.974680545
Atomization energy at 298.15 K (kcal/mol): -2039.0264895821
Atomization enthalpy at 298.15 K (kcal/mol): -2050.88138961
Atomization free energy at 298.15 K (kcal/mol): -1882.0281303451