Molecule SMILES: O=C(C#N)N1CC2CC12
Rotational constants A, B, C (GHz): 3.50066, 1.23797, 0.99435
Dipole moment mu (Debye): 5.6459
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1146.6736
Zero-point vibrational energy (Hartree): 0.112933
Internal energy at 0 K (Hartree): -416.797322
Internal energy at 298.15 K (Hartree): -416.789408
Enthalpy at 298.15 K (Hartree): -416.788464
Free energy at 298.15 K (Hartree): -416.830685
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1557.948597259
Atomization energy at 298.15 K (kcal/mol): -1566.314547247
Atomization enthalpy at 298.15 K (kcal/mol): -1574.611471245
Atomization free energy at 298.15 K (kcal/mol): -1455.7549915551