Molecule SMILES: CC1(O)C2NC3C2NC13
Rotational constants A, B, C (GHz): 2.62974, 2.03827, 1.55694
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 915.7234
Zero-point vibrational energy (Hartree): 0.161493
Internal energy at 0 K (Hartree): -419.138673
Internal energy at 298.15 K (Hartree): -419.131361
Enthalpy at 298.15 K (Hartree): -419.130416
Free energy at 298.15 K (Hartree): -419.169741
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1771.46418209
Atomization energy at 298.15 K (kcal/mol): -1783.7621034721
Atomization enthalpy at 298.15 K (kcal/mol): -1794.430383981
Atomization free energy at 298.15 K (kcal/mol): -1641.088519687