Molecule SMILES: CC12CN=C3OCC1N23
Rotational constants A, B, C (GHz): 3.3203, 1.82326, 1.39638
Dipole moment mu (Debye): 3.6124
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 932.8112
Zero-point vibrational energy (Hartree): 0.137627
Internal energy at 0 K (Hartree): -417.946277
Internal energy at 298.15 K (Hartree): -417.939345
Enthalpy at 298.15 K (Hartree): -417.938401
Free energy at 298.15 K (Hartree): -417.977265
Heat capacity at 298.15 K (cal/mol K): 27.744
Atomization energy at 0 K (kcal/mol): -1651.07658044
Atomization energy at 298.15 K (kcal/mol): -1661.835849754
Atomization enthalpy at 298.15 K (kcal/mol): -1671.318765762
Atomization free energy at 298.15 K (kcal/mol): -1534.021679089