Molecule SMILES: C1C2N1CC13CC21CO3
Rotational constants A, B, C (GHz): 3.41719, 1.68292, 1.58758
Dipole moment mu (Debye): 1.8726
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 908.3482
Zero-point vibrational energy (Hartree): 0.149822
Internal energy at 0 K (Hartree): -401.857252
Internal energy at 298.15 K (Hartree): -401.850676
Enthalpy at 298.15 K (Hartree): -401.849732
Free energy at 298.15 K (Hartree): -401.887738
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1743.8167630591
Atomization energy at 298.15 K (kcal/mol): -1755.6886058301
Atomization enthalpy at 298.15 K (kcal/mol): -1765.764517843
Atomization free energy at 298.15 K (kcal/mol): -1620.069478223