Molecule SMILES: N#CC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.1145, 1.39075, 1.08598
Dipole moment mu (Debye): 4.4244
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1118.0324
Zero-point vibrational energy (Hartree): 0.15009
Internal energy at 0 K (Hartree): -364.830129
Internal energy at 298.15 K (Hartree): -364.822485
Enthalpy at 298.15 K (Hartree): -364.821541
Free energy at 298.15 K (Hartree): -364.862459
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1863.472689215
Atomization energy at 298.15 K (kcal/mol): -1874.674979883
Atomization enthalpy at 298.15 K (kcal/mol): -1884.750891896
Atomization free energy at 298.15 K (kcal/mol): -1741.138554647