Molecule SMILES: CN1CC1C1NC1C#N
Rotational constants A, B, C (GHz): 2.54403, 1.38602, 1.10178
Dipole moment mu (Debye): 5.2344
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1143.7471
Zero-point vibrational energy (Hartree): 0.14769
Internal energy at 0 K (Hartree): -398.069115
Internal energy at 298.15 K (Hartree): -398.060327
Enthalpy at 298.15 K (Hartree): -398.059383
Free energy at 298.15 K (Hartree): -398.102958
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1715.887592487
Atomization energy at 298.15 K (kcal/mol): -1726.370757841
Atomization enthalpy at 298.15 K (kcal/mol): -1736.446669854
Atomization free energy at 298.15 K (kcal/mol): -1593.886665198