Molecule SMILES: C1C2N=C3OCCN3C12
Rotational constants A, B, C (GHz): 3.81205, 1.63701, 1.2863
Dipole moment mu (Debye): 4.1723
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 971.4445
Zero-point vibrational energy (Hartree): 0.139812
Internal energy at 0 K (Hartree): -418.004244
Internal energy at 298.15 K (Hartree): -417.997673
Enthalpy at 298.15 K (Hartree): -417.996729
Free energy at 298.15 K (Hartree): -418.035135
Heat capacity at 298.15 K (cal/mol K): 26.388
Atomization energy at 0 K (kcal/mol): -1687.4513946431
Atomization energy at 298.15 K (kcal/mol): -1698.437194706
Atomization enthalpy at 298.15 K (kcal/mol): -1707.920110714
Atomization free energy at 298.15 K (kcal/mol): -1570.335624919