Molecule SMILES: NC1(C#N)C2CCC1N2
Rotational constants A, B, C (GHz): 3.10031, 1.51938, 1.30287
Dipole moment mu (Debye): 2.7575
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1012.421
Zero-point vibrational energy (Hartree): 0.150764
Internal energy at 0 K (Hartree): -398.110111
Internal energy at 298.15 K (Hartree): -398.102364
Enthalpy at 298.15 K (Hartree): -398.10142
Free energy at 298.15 K (Hartree): -398.141983
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1741.612951451
Atomization energy at 298.15 K (kcal/mol): -1752.7493536741
Atomization enthalpy at 298.15 K (kcal/mol): -1762.825265687
Atomization free energy at 298.15 K (kcal/mol): -1618.375203923