Molecule SMILES: CC12COC3=NCC1N23
Rotational constants A, B, C (GHz): 2.89268, 2.0489, 1.42675
Dipole moment mu (Debye): 3.6581
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 917.6079
Zero-point vibrational energy (Hartree): 0.137756
Internal energy at 0 K (Hartree): -417.945615
Internal energy at 298.15 K (Hartree): -417.938727
Enthalpy at 298.15 K (Hartree): -417.937783
Free energy at 298.15 K (Hartree): -417.97656
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1650.661169482
Atomization energy at 298.15 K (kcal/mol): -1661.448049192
Atomization enthalpy at 298.15 K (kcal/mol): -1670.9309652
Atomization free energy at 298.15 K (kcal/mol): -1533.579285244