Molecule SMILES: CN1C2CC2(N)C1C#N
Rotational constants A, B, C (GHz): 2.23963, 1.67792, 1.19617
Dipole moment mu (Debye): 4.6111
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1083.5789
Zero-point vibrational energy (Hartree): 0.147398
Internal energy at 0 K (Hartree): -398.083179
Internal energy at 298.15 K (Hartree): -398.074256
Enthalpy at 298.15 K (Hartree): -398.073311
Free energy at 298.15 K (Hartree): -398.116463
Heat capacity at 298.15 K (cal/mol K): 33.464
Atomization energy at 0 K (kcal/mol): -1724.712879063
Atomization energy at 298.15 K (kcal/mol): -1735.111330702
Atomization enthalpy at 298.15 K (kcal/mol): -1745.186615206
Atomization free energy at 298.15 K (kcal/mol): -1602.361174243