Molecule SMILES: N#CC1C2CNC1CN2
Rotational constants A, B, C (GHz): 3.13666, 1.42997, 1.39096
Dipole moment mu (Debye): 4.7032
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1001.4794
Zero-point vibrational energy (Hartree): 0.152495
Internal energy at 0 K (Hartree): -398.132871
Internal energy at 298.15 K (Hartree): -398.125694
Enthalpy at 298.15 K (Hartree): -398.124749
Free energy at 298.15 K (Hartree): -398.164392
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1755.895056291
Atomization energy at 298.15 K (kcal/mol): -1767.389138644
Atomization enthalpy at 298.15 K (kcal/mol): -1777.464423148
Atomization free energy at 298.15 K (kcal/mol): -1632.437053104