Molecule SMILES: C(C=O)N(CC#N)C=O
Rotational constants A, B, C (GHz): 1.80435, 1.24051, 0.80535
Dipole moment mu (Debye): 2.931
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1355.5597
Zero-point vibrational energy (Hartree): 0.110201
Internal energy at 0 K (Hartree): -453.975402
Internal energy at 298.15 K (Hartree): -453.966013
Enthalpy at 298.15 K (Hartree): -453.965069
Free energy at 298.15 K (Hartree): -454.011516
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1533.019547216
Atomization energy at 298.15 K (kcal/mol): -1540.45929392
Atomization enthalpy at 298.15 K (kcal/mol): -1548.7562179181
Atomization free energy at 298.15 K (kcal/mol): -1432.296195099