Molecule SMILES: N#CC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.52189, 0.95496, 0.87292
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1272.8296
Zero-point vibrational energy (Hartree): 0.114238
Internal energy at 0 K (Hartree): -379.70859
Internal energy at 298.15 K (Hartree): -379.700695
Enthalpy at 298.15 K (Hartree): -379.699751
Free energy at 298.15 K (Hartree): -379.741824
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1638.944321434
Atomization energy at 298.15 K (kcal/mol): -1647.3228216021
Atomization enthalpy at 298.15 K (kcal/mol): -1655.6197456
Atomization free energy at 298.15 K (kcal/mol): -1536.925790741