Molecule SMILES: NC1C(C#N)C11CCN1
Rotational constants A, B, C (GHz): 2.63587, 1.28732, 1.11526
Dipole moment mu (Debye): 4.5817
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1158.7993
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -398.093675
Internal energy at 298.15 K (Hartree): -398.084727
Enthalpy at 298.15 K (Hartree): -398.083783
Free energy at 298.15 K (Hartree): -398.127625
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -1731.299213527
Atomization energy at 298.15 K (kcal/mol): -1741.681977441
Atomization enthalpy at 298.15 K (kcal/mol): -1751.757889454
Atomization free energy at 298.15 K (kcal/mol): -1609.365429701