Molecule SMILES: NC(C#N)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.0429, 1.37303, 1.24875
Dipole moment mu (Debye): 5.7819
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1116.6409
Zero-point vibrational energy (Hartree): 0.124324
Internal energy at 0 K (Hartree): -396.930975
Internal energy at 298.15 K (Hartree): -396.921923
Enthalpy at 298.15 K (Hartree): -396.920978
Free energy at 298.15 K (Hartree): -396.965038
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1629.546119141
Atomization energy at 298.15 K (kcal/mol): -1638.086516631
Atomization enthalpy at 298.15 K (kcal/mol): -1646.975809125
Atomization free energy at 298.15 K (kcal/mol): -1521.054205604