Molecule SMILES: C(CC(=O)N)C#CC#N
Rotational constants A, B, C (GHz): 7.50275, 0.49962, 0.47112
Dipole moment mu (Debye): 5.8404
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 2129.4266
Zero-point vibrational energy (Hartree): 0.111263
Internal energy at 0 K (Hartree): -416.836436
Internal energy at 298.15 K (Hartree): -416.826522
Enthalpy at 298.15 K (Hartree): -416.825578
Free energy at 298.15 K (Hartree): -416.873548
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1582.492984285
Atomization energy at 298.15 K (kcal/mol): -1589.603916273
Atomization enthalpy at 298.15 K (kcal/mol): -1597.900840271
Atomization free energy at 298.15 K (kcal/mol): -1482.651909822