Molecule SMILES: CC1N2CC3(C)C2C13O
Rotational constants A, B, C (GHz): 2.38533, 1.72859, 1.35588
Dipole moment mu (Debye): 2.2848
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1052.3616
Zero-point vibrational energy (Hartree): 0.169882
Internal energy at 0 K (Hartree): -403.074344
Internal energy at 298.15 K (Hartree): -403.06562
Enthalpy at 298.15 K (Hartree): -403.064675
Free energy at 298.15 K (Hartree): -403.106964
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1879.701326973
Atomization energy at 298.15 K (kcal/mol): -1892.0023859001
Atomization enthalpy at 298.15 K (kcal/mol): -1903.263662414
Atomization free energy at 298.15 K (kcal/mol): -1743.922184571