Molecule SMILES: N#CC1CC11CC2CN12
Rotational constants A, B, C (GHz): 3.39439, 1.23334, 1.14218
Dipole moment mu (Debye): 3.2577
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1109.9226
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -380.823547
Internal energy at 298.15 K (Hartree): -380.81591
Enthalpy at 298.15 K (Hartree): -380.814966
Free energy at 298.15 K (Hartree): -380.855799
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1710.7382536331
Atomization energy at 298.15 K (kcal/mol): -1721.055756611
Atomization enthalpy at 298.15 K (kcal/mol): -1730.538672619
Atomization free energy at 298.15 K (kcal/mol): -1594.73254733