Molecule SMILES: C1C2NC22COC=NC12
Rotational constants A, B, C (GHz): 3.06142, 1.82884, 1.32723
Dipole moment mu (Debye): 0.8041
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 945.9372
Zero-point vibrational energy (Hartree): 0.139326
Internal energy at 0 K (Hartree): -417.972792
Internal energy at 298.15 K (Hartree): -417.966047
Enthalpy at 298.15 K (Hartree): -417.965102
Free energy at 298.15 K (Hartree): -418.003876
Heat capacity at 298.15 K (cal/mol K): 26.964
Atomization energy at 0 K (kcal/mol): -1667.7149815751
Atomization energy at 298.15 K (kcal/mol): -1678.591595072
Atomization enthalpy at 298.15 K (kcal/mol): -1688.073883571
Atomization free energy at 298.15 K (kcal/mol): -1550.720321088