Molecule SMILES: C(C(=O)N)OC(=O)C#N
Rotational constants A, B, C (GHz): 4.34855, 0.89595, 0.87719
Dipole moment mu (Debye): 6.9594
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1297.2718
Zero-point vibrational energy (Hartree): 0.087517
Internal energy at 0 K (Hartree): -489.9379
Internal energy at 298.15 K (Hartree): -489.928782
Enthalpy at 298.15 K (Hartree): -489.927838
Free energy at 298.15 K (Hartree): -489.973295
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1373.1534718491
Atomization energy at 298.15 K (kcal/mol): -1378.985540495
Atomization enthalpy at 298.15 K (kcal/mol): -1386.096472483
Atomization free energy at 298.15 K (kcal/mol): -1285.093878861