Molecule SMILES: N#CC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.59073, 1.62741, 1.28182
Dipole moment mu (Debye): 4.1882
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1034.0125
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -364.833902
Internal energy at 298.15 K (Hartree): -364.826366
Enthalpy at 298.15 K (Hartree): -364.825422
Free energy at 298.15 K (Hartree): -364.865943
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1865.840280672
Atomization energy at 298.15 K (kcal/mol): -1877.1103423121
Atomization enthalpy at 298.15 K (kcal/mol): -1887.186254325
Atomization free energy at 298.15 K (kcal/mol): -1743.324796003