Molecule SMILES: O=C(C#N)N1CC1C#C
Rotational constants A, B, C (GHz): 3.07428, 1.18572, 1.01522
Dipole moment mu (Debye): 4.5005
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1146.3069
Zero-point vibrational energy (Hartree): 0.087177
Internal energy at 0 K (Hartree): -415.564508
Internal energy at 298.15 K (Hartree): -415.555969
Enthalpy at 298.15 K (Hartree): -415.555024
Free energy at 298.15 K (Hartree): -415.598385
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1412.198336847
Atomization energy at 298.15 K (kcal/mol): -1418.394988222
Atomization enthalpy at 298.15 K (kcal/mol): -1425.505292701
Atomization free energy at 298.15 K (kcal/mol): -1323.6982325411