Molecule SMILES: N#CC1C2CN1CC2
Rotational constants A, B, C (GHz): 5.10089, 1.59774, 1.55789
Dipole moment mu (Debye): 4.6812
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 854.5103
Zero-point vibrational energy (Hartree): 0.133904
Internal energy at 0 K (Hartree): -342.759765
Internal energy at 298.15 K (Hartree): -342.753506
Enthalpy at 298.15 K (Hartree): -342.752562
Free energy at 298.15 K (Hartree): -342.790037
Heat capacity at 298.15 K (cal/mol K): 24.785
Atomization energy at 0 K (kcal/mol): -1574.562525543
Atomization energy at 298.15 K (kcal/mol): -1584.8555556701
Atomization enthalpy at 298.15 K (kcal/mol): -1593.746103182
Atomization free energy at 298.15 K (kcal/mol): -1466.441469825