Molecule SMILES: C1OC23CC4N(CC124)C3
Rotational constants A, B, C (GHz): 2.98715, 2.03074, 1.83824
Dipole moment mu (Debye): 1.2541
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 839.0015
Zero-point vibrational energy (Hartree): 0.150573
Internal energy at 0 K (Hartree): -401.827564
Internal energy at 298.15 K (Hartree): -401.821507
Enthalpy at 298.15 K (Hartree): -401.820563
Free energy at 298.15 K (Hartree): -401.857477
Heat capacity at 298.15 K (cal/mol K): 26.541
Atomization energy at 0 K (kcal/mol): -1725.187275867
Atomization energy at 298.15 K (kcal/mol): -1737.3847958091
Atomization enthalpy at 298.15 K (kcal/mol): -1747.460707822
Atomization free energy at 298.15 K (kcal/mol): -1601.0804283741