Molecule SMILES: CN(CC#N)C(=O)C=O
Rotational constants A, B, C (GHz): 3.10137, 1.01949, 0.85649
Dipole moment mu (Debye): 3.0366
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0926
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1304.1774
Zero-point vibrational energy (Hartree): 0.110596
Internal energy at 0 K (Hartree): -453.976444
Internal energy at 298.15 K (Hartree): -453.966884
Enthalpy at 298.15 K (Hartree): -453.96594
Free energy at 298.15 K (Hartree): -454.01249
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1533.673411594
Atomization energy at 298.15 K (kcal/mol): -1541.005854259
Atomization enthalpy at 298.15 K (kcal/mol): -1549.302778257
Atomization free energy at 298.15 K (kcal/mol): -1432.907388865