Molecule SMILES: CCC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.5531, 1.7643, 1.0952
Dipole moment mu (Debye): 0.5797
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1056.9535
Zero-point vibrational energy (Hartree): 0.129717
Internal energy at 0 K (Hartree): -379.979288
Internal energy at 298.15 K (Hartree): -379.970294
Enthalpy at 298.15 K (Hartree): -379.96935
Free energy at 298.15 K (Hartree): -380.013519
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1575.639330987
Atomization energy at 298.15 K (kcal/mol): -1584.2154964901
Atomization enthalpy at 298.15 K (kcal/mol): -1593.106044002
Atomization free energy at 298.15 K (kcal/mol): -1469.746559728