Molecule SMILES: C(CC#N)CNC=O
Rotational constants A, B, C (GHz): 6.03589, 0.7358, 0.70866
Dipole moment mu (Debye): 4.8479
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1521.9498
Zero-point vibrational energy (Hartree): 0.130369
Internal energy at 0 K (Hartree): -379.965521
Internal energy at 298.15 K (Hartree): -379.956587
Enthalpy at 298.15 K (Hartree): -379.955643
Free energy at 298.15 K (Hartree): -380.001573
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1567.0004145841
Atomization energy at 298.15 K (kcal/mol): -1575.614230627
Atomization enthalpy at 298.15 K (kcal/mol): -1584.504778139
Atomization free energy at 298.15 K (kcal/mol): -1462.250337214