Molecule SMILES: N#CC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.37199, 1.45815, 1.30529
Dipole moment mu (Debye): 4.6123
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 959.3015
Zero-point vibrational energy (Hartree): 0.126797
Internal energy at 0 K (Hartree): -363.585733
Internal energy at 298.15 K (Hartree): -363.579374
Enthalpy at 298.15 K (Hartree): -363.57843
Free energy at 298.15 K (Hartree): -363.616318
Heat capacity at 298.15 K (cal/mol K): 26.317
Atomization energy at 0 K (kcal/mol): -1710.454619565
Atomization energy at 298.15 K (kcal/mol): -1720.68615381
Atomization enthalpy at 298.15 K (kcal/mol): -1729.576073813
Atomization free energy at 298.15 K (kcal/mol): -1600.396443564