Molecule SMILES: CNC(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.43119, 1.0974, 0.78328
Dipole moment mu (Debye): 3.9863
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1411.3507
Zero-point vibrational energy (Hartree): 0.133555
Internal energy at 0 K (Hartree): -455.147787
Internal energy at 298.15 K (Hartree): -455.137684
Enthalpy at 298.15 K (Hartree): -455.13674
Free energy at 298.15 K (Hartree): -455.183834
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -1640.850066267
Atomization energy at 298.15 K (kcal/mol): -1649.618877033
Atomization enthalpy at 298.15 K (kcal/mol): -1659.101793041
Atomization free energy at 298.15 K (kcal/mol): -1526.713709275