Molecule SMILES: N#CC1CCC2CN12
Rotational constants A, B, C (GHz): 4.21313, 1.75159, 1.43102
Dipole moment mu (Debye): 4.5661
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 873.7271
Zero-point vibrational energy (Hartree): 0.133128
Internal energy at 0 K (Hartree): -342.781334
Internal energy at 298.15 K (Hartree): -342.774617
Enthalpy at 298.15 K (Hartree): -342.773673
Free energy at 298.15 K (Hartree): -342.812244
Heat capacity at 298.15 K (cal/mol K): 25.824
Atomization energy at 0 K (kcal/mol): -1588.097267164
Atomization energy at 298.15 K (kcal/mol): -1598.102898169
Atomization enthalpy at 298.15 K (kcal/mol): -1606.993445681
Atomization free energy at 298.15 K (kcal/mol): -1480.376562188