Molecule SMILES: CN=C(N)C(=O)C(C)O
Rotational constants A, B, C (GHz): 2.66005, 1.10485, 0.86429
Dipole moment mu (Debye): 3.7713
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1379.3297
Zero-point vibrational energy (Hartree): 0.156585
Internal energy at 0 K (Hartree): -456.36987
Internal energy at 298.15 K (Hartree): -456.35934
Enthalpy at 298.15 K (Hartree): -456.358396
Free energy at 298.15 K (Hartree): -456.405425
Heat capacity at 298.15 K (cal/mol K): 37.808
Atomization energy at 0 K (kcal/mol): -1779.8665276
Atomization energy at 298.15 K (kcal/mol): -1790.144497511
Atomization enthalpy at 298.15 K (kcal/mol): -1800.813405529
Atomization free energy at 298.15 K (kcal/mol): -1652.050474408