Molecule SMILES: N=COC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.80143, 1.27663, 1.24741
Dipole moment mu (Debye): 2.2071
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 998.7115
Zero-point vibrational energy (Hartree): 0.131342
Internal energy at 0 K (Hartree): -379.835512
Internal energy at 298.15 K (Hartree): -379.828386
Enthalpy at 298.15 K (Hartree): -379.827442
Free energy at 298.15 K (Hartree): -379.868161
Heat capacity at 298.15 K (cal/mol K): 26.138
Atomization energy at 0 K (kcal/mol): -1485.418597003
Atomization energy at 298.15 K (kcal/mol): -1495.166949318
Atomization enthalpy at 298.15 K (kcal/mol): -1504.05749683
Atomization free energy at 298.15 K (kcal/mol): -1378.533106506