Molecule SMILES: CN=C(C#N)OC(=O)N
Rotational constants A, B, C (GHz): 2.7668, 1.10833, 0.89027
Dipole moment mu (Debye): 3.2302
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1287.0785
Zero-point vibrational energy (Hartree): 0.098473
Internal energy at 0 K (Hartree): -470.048194
Internal energy at 298.15 K (Hartree): -470.038464
Enthalpy at 298.15 K (Hartree): -470.03752
Free energy at 298.15 K (Hartree): -470.084103
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1430.093011
Atomization energy at 298.15 K (kcal/mol): -1436.429596882
Atomization enthalpy at 298.15 K (kcal/mol): -1444.133524875
Atomization free energy at 298.15 K (kcal/mol): -1335.618393505