Molecule SMILES: N=COCC(=O)OC=N
Rotational constants A, B, C (GHz): 6.7342, 0.6795, 0.63426
Dipole moment mu (Debye): 2.9741
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1670.2205
Zero-point vibrational energy (Hartree): 0.110384
Internal energy at 0 K (Hartree): -491.097653
Internal energy at 298.15 K (Hartree): -491.088278
Enthalpy at 298.15 K (Hartree): -491.087334
Free energy at 298.15 K (Hartree): -491.133573
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -1473.057297212
Atomization energy at 298.15 K (kcal/mol): -1480.505201533
Atomization enthalpy at 298.15 K (kcal/mol): -1488.802125531
Atomization free energy at 298.15 K (kcal/mol): -1371.956184677