Molecule SMILES: C1OC2C3NC3CNC12
Rotational constants A, B, C (GHz): 2.49842, 1.96377, 1.39655
Dipole moment mu (Debye): 3.1371
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 966.5579
Zero-point vibrational energy (Hartree): 0.163627
Internal energy at 0 K (Hartree): -419.150212
Internal energy at 298.15 K (Hartree): -419.143174
Enthalpy at 298.15 K (Hartree): -419.142229
Free energy at 298.15 K (Hartree): -419.181767
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1778.7050084411
Atomization energy at 298.15 K (kcal/mol): -1791.174867289
Atomization enthalpy at 298.15 K (kcal/mol): -1801.843147798
Atomization free energy at 298.15 K (kcal/mol): -1648.634942921