Molecule SMILES: C1NC2C3NCC1OC23
Rotational constants A, B, C (GHz): 2.24546, 2.1973, 1.86387
Dipole moment mu (Debye): 0.1916
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 879.7121
Zero-point vibrational energy (Hartree): 0.164151
Internal energy at 0 K (Hartree): -419.163347
Internal energy at 298.15 K (Hartree): -419.15647
Enthalpy at 298.15 K (Hartree): -419.155526
Free energy at 298.15 K (Hartree): -419.194376
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1786.947339156
Atomization energy at 298.15 K (kcal/mol): -1799.518226953
Atomization enthalpy at 298.15 K (kcal/mol): -1810.187134971
Atomization free energy at 298.15 K (kcal/mol): -1656.547203902