Molecule SMILES: NC1=C(CO)OC(=N)O1
Rotational constants A, B, C (GHz): 3.2553, 1.24127, 0.92174
Dipole moment mu (Debye): 4.0571
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1197.7284
Zero-point vibrational energy (Hartree): 0.112858
Internal energy at 0 K (Hartree): -491.089333
Internal energy at 298.15 K (Hartree): -491.080937
Enthalpy at 298.15 K (Hartree): -491.079993
Free energy at 298.15 K (Hartree): -491.122511
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1467.8364223321
Atomization energy at 298.15 K (kcal/mol): -1475.898657964
Atomization enthalpy at 298.15 K (kcal/mol): -1484.195581962
Atomization free energy at 298.15 K (kcal/mol): -1365.014680119