Molecule SMILES: C1CC23CCC12CO3
Rotational constants A, B, C (GHz): 2.76968, 2.64815, 2.23493
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 754.1674
Zero-point vibrational energy (Hartree): 0.154629
Internal energy at 0 K (Hartree): -347.727678
Internal energy at 298.15 K (Hartree): -347.721022
Enthalpy at 298.15 K (Hartree): -347.720077
Free energy at 298.15 K (Hartree): -347.758202
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1714.9601341851
Atomization energy at 298.15 K (kcal/mol): -1726.7817762361
Atomization enthalpy at 298.15 K (kcal/mol): -1736.857688249
Atomization free energy at 298.15 K (kcal/mol): -1593.986439129