Molecule SMILES: CNC(=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.99648, 0.99929, 0.75295
Dipole moment mu (Debye): 3.1275
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1437.5631
Zero-point vibrational energy (Hartree): 0.110747
Internal energy at 0 K (Hartree): -491.13306
Internal energy at 298.15 K (Hartree): -491.123357
Enthalpy at 298.15 K (Hartree): -491.122412
Free energy at 298.15 K (Hartree): -491.169355
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1495.2755083751
Atomization energy at 298.15 K (kcal/mol): -1502.517589744
Atomization enthalpy at 298.15 K (kcal/mol): -1510.813886233
Atomization free energy at 298.15 K (kcal/mol): -1394.409711715