Molecule SMILES: CN1CC11CNC1C#N
Rotational constants A, B, C (GHz): 2.35887, 1.41627, 1.12075
Dipole moment mu (Debye): 5.6412
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1154.5457
Zero-point vibrational energy (Hartree): 0.147561
Internal energy at 0 K (Hartree): -398.07756
Internal energy at 298.15 K (Hartree): -398.068824
Enthalpy at 298.15 K (Hartree): -398.06788
Free energy at 298.15 K (Hartree): -398.111234
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1721.186905992
Atomization energy at 298.15 K (kcal/mol): -1731.702701814
Atomization enthalpy at 298.15 K (kcal/mol): -1741.778613827
Atomization free energy at 298.15 K (kcal/mol): -1599.0799296821