Molecule SMILES: CNC(=N)C(=O)CC=O
Rotational constants A, B, C (GHz): 4.74784, 0.75923, 0.66928
Dipole moment mu (Debye): 2.2061
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1624.7379
Zero-point vibrational energy (Hartree): 0.132764
Internal energy at 0 K (Hartree): -455.170475
Internal energy at 298.15 K (Hartree): -455.160023
Enthalpy at 298.15 K (Hartree): -455.159079
Free energy at 298.15 K (Hartree): -455.208325
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1655.086990459
Atomization energy at 298.15 K (kcal/mol): -1663.636800584
Atomization enthalpy at 298.15 K (kcal/mol): -1673.119716592
Atomization free energy at 298.15 K (kcal/mol): -1542.082032194