Molecule SMILES: O=C(C#N)N1CC1C#N
Rotational constants A, B, C (GHz): 3.19799, 1.17723, 1.00435
Dipole moment mu (Debye): 4.9775
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1127.4094
Zero-point vibrational energy (Hartree): 0.076743
Internal energy at 0 K (Hartree): -431.665174
Internal energy at 298.15 K (Hartree): -431.656972
Enthalpy at 298.15 K (Hartree): -431.656028
Free energy at 298.15 K (Hartree): -431.698883
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1326.762986497
Atomization energy at 298.15 K (kcal/mol): -1332.281928152
Atomization enthalpy at 298.15 K (kcal/mol): -1338.799864135
Atomization free energy at 298.15 K (kcal/mol): -1244.5348346461