Molecule SMILES: CC(NCC=O)C#N
Rotational constants A, B, C (GHz): 4.96611, 0.87346, 0.76846
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1394.8284
Zero-point vibrational energy (Hartree): 0.12839
Internal energy at 0 K (Hartree): -379.926544
Internal energy at 298.15 K (Hartree): -379.91742
Enthalpy at 298.15 K (Hartree): -379.916476
Free energy at 298.15 K (Hartree): -379.961405
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1542.541996291
Atomization energy at 298.15 K (kcal/mol): -1551.036585624
Atomization enthalpy at 298.15 K (kcal/mol): -1559.927133136
Atomization free energy at 298.15 K (kcal/mol): -1437.044555702