Molecule SMILES: NC(=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.98309, 1.26138, 1.00658
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 55.08
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1065.1661
Zero-point vibrational energy (Hartree): 0.082591
Internal energy at 0 K (Hartree): -451.849406
Internal energy at 298.15 K (Hartree): -451.841298
Enthalpy at 298.15 K (Hartree): -451.840353
Free energy at 298.15 K (Hartree): -451.88288
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1221.470741351
Atomization energy at 298.15 K (kcal/mol): -1227.047413834
Atomization enthalpy at 298.15 K (kcal/mol): -1233.565349817
Atomization free energy at 298.15 K (kcal/mol): -1141.332821979