Molecule SMILES: N#CC12CC1CCC=C2
Rotational constants A, B, C (GHz): 2.94129, 1.38341, 1.1636
Dipole moment mu (Debye): 4.5754
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1105.2649
Zero-point vibrational energy (Hartree): 0.150025
Internal energy at 0 K (Hartree): -364.832528
Internal energy at 298.15 K (Hartree): -364.824826
Enthalpy at 298.15 K (Hartree): -364.823881
Free energy at 298.15 K (Hartree): -364.864682
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1864.978083306
Atomization energy at 298.15 K (kcal/mol): -1876.143978452
Atomization enthalpy at 298.15 K (kcal/mol): -1886.219262956
Atomization free energy at 298.15 K (kcal/mol): -1742.533507154