Molecule SMILES: NC(=O)C(CO)OC=N
Rotational constants A, B, C (GHz): 2.01096, 1.33494, 0.94277
Dipole moment mu (Debye): 1.8713
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1260.4461
Zero-point vibrational energy (Hartree): 0.135371
Internal energy at 0 K (Hartree): -492.303426
Internal energy at 298.15 K (Hartree): -492.29384
Enthalpy at 298.15 K (Hartree): -492.292896
Free energy at 298.15 K (Hartree): -492.338737
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1601.8390867551
Atomization energy at 298.15 K (kcal/mol): -1610.931692165
Atomization enthalpy at 298.15 K (kcal/mol): -1620.414608173
Atomization free energy at 298.15 K (kcal/mol): -1486.984859467