Molecule SMILES: C(C#CCC(=O)N)C#N
Rotational constants A, B, C (GHz): 5.74926, 0.55303, 0.52339
Dipole moment mu (Debye): 4.6736
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1988.6281
Zero-point vibrational energy (Hartree): 0.110484
Internal energy at 0 K (Hartree): -416.823242
Internal energy at 298.15 K (Hartree): -416.813066
Enthalpy at 298.15 K (Hartree): -416.812122
Free energy at 298.15 K (Hartree): -416.862174
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1574.213630539
Atomization energy at 298.15 K (kcal/mol): -1581.160155169
Atomization enthalpy at 298.15 K (kcal/mol): -1589.457079167
Atomization free energy at 298.15 K (kcal/mol): -1475.514622456