Molecule SMILES: N=C1OC(C#N)C1C=O
Rotational constants A, B, C (GHz): 2.39285, 1.56173, 1.05704
Dipole moment mu (Debye): 4.2491
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1070.3306
Zero-point vibrational energy (Hartree): 0.087734
Internal energy at 0 K (Hartree): -452.745645
Internal energy at 298.15 K (Hartree): -452.737482
Enthalpy at 298.15 K (Hartree): -452.736538
Free energy at 298.15 K (Hartree): -452.779439
Heat capacity at 298.15 K (cal/mol K): 28.155
Atomization energy at 0 K (kcal/mol): -1389.187581817
Atomization energy at 298.15 K (kcal/mol): -1395.619549067
Atomization enthalpy at 298.15 K (kcal/mol): -1402.730481055
Atomization free energy at 298.15 K (kcal/mol): -1300.379370592