Molecule SMILES: NC1(CC2CN2C1)C#N
Rotational constants A, B, C (GHz): 3.40044, 1.25133, 1.20164
Dipole moment mu (Debye): 4.3402
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1090.1003
Zero-point vibrational energy (Hartree): 0.14948
Internal energy at 0 K (Hartree): -398.109721
Internal energy at 298.15 K (Hartree): -398.101535
Enthalpy at 298.15 K (Hartree): -398.100591
Free energy at 298.15 K (Hartree): -398.142265
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1741.368222941
Atomization energy at 298.15 K (kcal/mol): -1752.2291487131
Atomization enthalpy at 298.15 K (kcal/mol): -1762.305060726
Atomization free energy at 298.15 K (kcal/mol): -1618.552161461