Molecule SMILES: N=COC(=O)NCC#N
Rotational constants A, B, C (GHz): 5.00373, 0.69365, 0.66002
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1626.0921
Zero-point vibrational energy (Hartree): 0.100308
Internal energy at 0 K (Hartree): -470.051203
Internal energy at 298.15 K (Hartree): -470.042062
Enthalpy at 298.15 K (Hartree): -470.041118
Free energy at 298.15 K (Hartree): -470.086975
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1431.981185581
Atomization energy at 298.15 K (kcal/mol): -1438.687374264
Atomization enthalpy at 298.15 K (kcal/mol): -1446.391302257
Atomization free energy at 298.15 K (kcal/mol): -1337.420599353