Molecule SMILES: C(C=O)NCC(=O)C#N
Rotational constants A, B, C (GHz): 5.45185, 0.62405, 0.59883
Dipole moment mu (Debye): 2.4799
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1745.8034
Zero-point vibrational energy (Hartree): 0.109472
Internal energy at 0 K (Hartree): -453.95014
Internal energy at 298.15 K (Hartree): -453.940405
Enthalpy at 298.15 K (Hartree): -453.93946
Free energy at 298.15 K (Hartree): -453.986821
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1517.167414858
Atomization energy at 298.15 K (kcal/mol): -1524.3900434481
Atomization enthalpy at 298.15 K (kcal/mol): -1532.686339937
Atomization free energy at 298.15 K (kcal/mol): -1416.799860344