Molecule SMILES: NC(=N)C(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.35128, 1.273, 1.03384
Dipole moment mu (Debye): 3.9601
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1186.0262
Zero-point vibrational energy (Hartree): 0.11004
Internal energy at 0 K (Hartree): -453.921291
Internal energy at 298.15 K (Hartree): -453.911721
Enthalpy at 298.15 K (Hartree): -453.910777
Free energy at 298.15 K (Hartree): -453.955964
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1499.064407717
Atomization energy at 298.15 K (kcal/mol): -1506.390575292
Atomization enthalpy at 298.15 K (kcal/mol): -1514.68749929
Atomization free energy at 298.15 K (kcal/mol): -1397.436815131