Molecule SMILES: O=CC1NC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.64755, 1.32824, 1.18761
Dipole moment mu (Debye): 3.7372
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1054.2216
Zero-point vibrational energy (Hartree): 0.135633
Internal energy at 0 K (Hartree): -417.823842
Internal energy at 298.15 K (Hartree): -417.816527
Enthalpy at 298.15 K (Hartree): -417.815583
Free energy at 298.15 K (Hartree): -417.855897
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1574.2475160251
Atomization energy at 298.15 K (kcal/mol): -1584.7664493921
Atomization enthalpy at 298.15 K (kcal/mol): -1594.2493654
Atomization free energy at 298.15 K (kcal/mol): -1457.8621667771