Molecule SMILES: N#CC1CNC2CN1C2
Rotational constants A, B, C (GHz): 3.3713, 1.37995, 1.19201
Dipole moment mu (Debye): 4.876
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1058.771
Zero-point vibrational energy (Hartree): 0.15153
Internal energy at 0 K (Hartree): -398.092456
Internal energy at 298.15 K (Hartree): -398.08521
Enthalpy at 298.15 K (Hartree): -398.084266
Free energy at 298.15 K (Hartree): -398.124114
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -1730.534280056
Atomization energy at 298.15 K (kcal/mol): -1741.9850642881
Atomization enthalpy at 298.15 K (kcal/mol): -1752.060976301
Atomization free energy at 298.15 K (kcal/mol): -1607.162245602