Molecule SMILES: CC(C(N)=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.11844, 1.48287, 1.01454
Dipole moment mu (Debye): 3.069
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1154.6049
Zero-point vibrational energy (Hartree): 0.110233
Internal energy at 0 K (Hartree): -453.999172
Internal energy at 298.15 K (Hartree): -453.989416
Enthalpy at 298.15 K (Hartree): -453.988472
Free energy at 298.15 K (Hartree): -454.034877
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1547.935436146
Atomization energy at 298.15 K (kcal/mol): -1555.144887047
Atomization enthalpy at 298.15 K (kcal/mol): -1563.441811045
Atomization free energy at 298.15 K (kcal/mol): -1446.955432848