Molecule SMILES: N#CCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.20448, 0.78665, 0.71997
Dipole moment mu (Debye): 4.5083
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1482.0741
Zero-point vibrational energy (Hartree): 0.125202
Internal energy at 0 K (Hartree): -396.930956
Internal energy at 298.15 K (Hartree): -396.922422
Enthalpy at 298.15 K (Hartree): -396.921478
Free energy at 298.15 K (Hartree): -396.9651
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1629.53419647
Atomization energy at 298.15 K (kcal/mol): -1638.399643622
Atomization enthalpy at 298.15 K (kcal/mol): -1647.289563625
Atomization free energy at 298.15 K (kcal/mol): -1521.093111162