Molecule SMILES: CC#CC(=NCC#N)N
Rotational constants A, B, C (GHz): 4.92884, 0.6856, 0.65261
Dipole moment mu (Debye): 3.9412
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1717.2092
Zero-point vibrational energy (Hartree): 0.122455
Internal energy at 0 K (Hartree): -396.921033
Internal energy at 298.15 K (Hartree): -396.910796
Enthalpy at 298.15 K (Hartree): -396.909852
Free energy at 298.15 K (Hartree): -396.959087
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -1623.307424663
Atomization energy at 298.15 K (kcal/mol): -1631.104223988
Atomization enthalpy at 298.15 K (kcal/mol): -1639.994143991
Atomization free energy at 298.15 K (kcal/mol): -1517.3198995451