Molecule SMILES: OC12CC3C1C1NC1C23
Rotational constants A, B, C (GHz): 2.992, 1.98404, 1.5964
Dipole moment mu (Debye): 3.0767
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 881.9239
Zero-point vibrational energy (Hartree): 0.15076
Internal energy at 0 K (Hartree): -401.877876
Internal energy at 298.15 K (Hartree): -401.871626
Enthalpy at 298.15 K (Hartree): -401.870682
Free energy at 298.15 K (Hartree): -401.907985
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1756.7585086751
Atomization energy at 298.15 K (kcal/mol): -1768.83491938
Atomization enthalpy at 298.15 K (kcal/mol): -1778.910831393
Atomization free energy at 298.15 K (kcal/mol): -1632.774652946