Molecule SMILES: CC#CC(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.47773, 0.96326, 0.85037
Dipole moment mu (Debye): 4.2922
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1445.2931
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -417.977503
Internal energy at 298.15 K (Hartree): -417.966855
Enthalpy at 298.15 K (Hartree): -417.965911
Free energy at 298.15 K (Hartree): -418.014699
Heat capacity at 298.15 K (cal/mol K): 36.716
Atomization energy at 0 K (kcal/mol): -1670.6711764741
Atomization energy at 298.15 K (kcal/mol): -1679.0986223441
Atomization enthalpy at 298.15 K (kcal/mol): -1688.5815383521
Atomization free energy at 298.15 K (kcal/mol): -1557.511850995