Molecule SMILES: C1OC2C3C4N3CCC124
Rotational constants A, B, C (GHz): 3.35859, 1.87557, 1.52692
Dipole moment mu (Debye): 1.8723
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 894.088
Zero-point vibrational energy (Hartree): 0.150657
Internal energy at 0 K (Hartree): -401.876776
Internal energy at 298.15 K (Hartree): -401.870466
Enthalpy at 298.15 K (Hartree): -401.869522
Free energy at 298.15 K (Hartree): -401.907119
Heat capacity at 298.15 K (cal/mol K): 26.547
Atomization energy at 0 K (kcal/mol): -1756.0682487751
Atomization energy at 298.15 K (kcal/mol): -1768.10700894
Atomization enthalpy at 298.15 K (kcal/mol): -1778.182920953
Atomization free energy at 298.15 K (kcal/mol): -1632.231230152