Molecule SMILES: N#CC1C2CCC=CC12
Rotational constants A, B, C (GHz): 2.56696, 1.42036, 1.41247
Dipole moment mu (Debye): 4.1864
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1043.1654
Zero-point vibrational energy (Hartree): 0.150408
Internal energy at 0 K (Hartree): -364.832173
Internal energy at 298.15 K (Hartree): -364.824575
Enthalpy at 298.15 K (Hartree): -364.823631
Free energy at 298.15 K (Hartree): -364.864382
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1864.755317611
Atomization energy at 298.15 K (kcal/mol): -1875.986473693
Atomization enthalpy at 298.15 K (kcal/mol): -1886.062385706
Atomization free energy at 298.15 K (kcal/mol): -1742.345254454