Molecule SMILES: C1C2OC=NCC3C2N13
Rotational constants A, B, C (GHz): 2.72831, 2.06165, 1.47846
Dipole moment mu (Debye): 0.8736
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 897.9114
Zero-point vibrational energy (Hartree): 0.13937
Internal energy at 0 K (Hartree): -417.956795
Internal energy at 298.15 K (Hartree): -417.950143
Enthalpy at 298.15 K (Hartree): -417.949199
Free energy at 298.15 K (Hartree): -417.987843
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1657.676720102
Atomization energy at 298.15 K (kcal/mol): -1668.611691936
Atomization enthalpy at 298.15 K (kcal/mol): -1678.094607944
Atomization free energy at 298.15 K (kcal/mol): -1540.659469291