Molecule SMILES: CC(=O)C(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.87329, 1.43479, 1.13693
Dipole moment mu (Debye): 3.7088
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1152.8076
Zero-point vibrational energy (Hartree): 0.110461
Internal energy at 0 K (Hartree): -454.008342
Internal energy at 298.15 K (Hartree): -453.998766
Enthalpy at 298.15 K (Hartree): -453.997822
Free energy at 298.15 K (Hartree): -454.04418
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1553.6896936761
Atomization energy at 298.15 K (kcal/mol): -1561.0120961971
Atomization enthalpy at 298.15 K (kcal/mol): -1569.309020195
Atomization free energy at 298.15 K (kcal/mol): -1452.7931490751