Molecule SMILES: O=CC1NC2CN3C2C13
Rotational constants A, B, C (GHz): 3.20635, 1.54108, 1.38808
Dipole moment mu (Debye): 3.9837
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 963.0556
Zero-point vibrational energy (Hartree): 0.137721
Internal energy at 0 K (Hartree): -417.953549
Internal energy at 298.15 K (Hartree): -417.946482
Enthalpy at 298.15 K (Hartree): -417.945538
Free energy at 298.15 K (Hartree): -417.985813
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1655.6398258881
Atomization energy at 298.15 K (kcal/mol): -1666.3143814871
Atomization enthalpy at 298.15 K (kcal/mol): -1675.797297495
Atomization free energy at 298.15 K (kcal/mol): -1539.3856260211