Molecule SMILES: NC(=O)CC(O)C#N
Rotational constants A, B, C (GHz): 4.55161, 1.07846, 1.0371
Dipole moment mu (Debye): 5.3863
Isotropic polarizability alpha (Bohr^3): 59.03
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1121.2604
Zero-point vibrational energy (Hartree): 0.105707
Internal energy at 0 K (Hartree): -415.897898
Internal energy at 298.15 K (Hartree): -415.888972
Enthalpy at 298.15 K (Hartree): -415.888028
Free energy at 298.15 K (Hartree): -415.932165
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1388.233140628
Atomization energy at 298.15 K (kcal/mol): -1395.074243746
Atomization enthalpy at 298.15 K (kcal/mol): -1402.778799248
Atomization free energy at 298.15 K (kcal/mol): -1295.477897793