Molecule SMILES: CNCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.44686, 1.44092, 0.95149
Dipole moment mu (Debye): 1.9722
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1190.4729
Zero-point vibrational energy (Hartree): 0.128853
Internal energy at 0 K (Hartree): -379.926867
Internal energy at 298.15 K (Hartree): -379.91777
Enthalpy at 298.15 K (Hartree): -379.916825
Free energy at 298.15 K (Hartree): -379.961563
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1542.744681698
Atomization energy at 298.15 K (kcal/mol): -1551.2562137741
Atomization enthalpy at 298.15 K (kcal/mol): -1560.146133777
Atomization free energy at 298.15 K (kcal/mol): -1437.143702124