Molecule SMILES: N#CC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.33859, 1.01103, 0.91476
Dipole moment mu (Debye): 4.4243
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1287.1044
Zero-point vibrational energy (Hartree): 0.1489
Internal energy at 0 K (Hartree): -364.827591
Internal energy at 298.15 K (Hartree): -364.819613
Enthalpy at 298.15 K (Hartree): -364.818668
Free energy at 298.15 K (Hartree): -364.860568
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1861.880071373
Atomization energy at 298.15 K (kcal/mol): -1872.8727740351
Atomization enthalpy at 298.15 K (kcal/mol): -1882.948058539
Atomization free energy at 298.15 K (kcal/mol): -1739.951935128