Molecule SMILES: C1C2CN=C3OCC3N12
Rotational constants A, B, C (GHz): 3.04177, 1.86843, 1.3819
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 930.4129
Zero-point vibrational energy (Hartree): 0.139102
Internal energy at 0 K (Hartree): -417.96547
Internal energy at 298.15 K (Hartree): -417.958814
Enthalpy at 298.15 K (Hartree): -417.957869
Free energy at 298.15 K (Hartree): -417.996304
Heat capacity at 298.15 K (cal/mol K): 26.884
Atomization energy at 0 K (kcal/mol): -1663.120360677
Atomization energy at 298.15 K (kcal/mol): -1674.0528224751
Atomization enthalpy at 298.15 K (kcal/mol): -1683.535110974
Atomization free energy at 298.15 K (kcal/mol): -1545.96882294