Molecule SMILES: N#CC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 1.96033, 1.93688, 1.21349
Dipole moment mu (Debye): 6.5339
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.3096
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1023.5208
Zero-point vibrational energy (Hartree): 0.11371
Internal energy at 0 K (Hartree): -379.664612
Internal energy at 298.15 K (Hartree): -379.656903
Enthalpy at 298.15 K (Hartree): -379.655959
Free energy at 298.15 K (Hartree): -379.697242
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1611.347730632
Atomization energy at 298.15 K (kcal/mol): -1619.8429474741
Atomization enthalpy at 298.15 K (kcal/mol): -1628.139871472
Atomization free energy at 298.15 K (kcal/mol): -1508.9501845031