Molecule SMILES: N#CC12CCC1C1CC21
Rotational constants A, B, C (GHz): 2.79768, 1.59716, 1.28869
Dipole moment mu (Debye): 4.258
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1023.6993
Zero-point vibrational energy (Hartree): 0.149373
Internal energy at 0 K (Hartree): -364.776626
Internal energy at 298.15 K (Hartree): -364.769331
Enthalpy at 298.15 K (Hartree): -364.768387
Free energy at 298.15 K (Hartree): -364.808145
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1829.899075188
Atomization energy at 298.15 K (kcal/mol): -1841.3203664971
Atomization enthalpy at 298.15 K (kcal/mol): -1851.39627851
Atomization free energy at 298.15 K (kcal/mol): -1707.056030821