Molecule SMILES: N#CC1C2N1CC21CC1
Rotational constants A, B, C (GHz): 4.71499, 0.99385, 0.91924
Dipole moment mu (Debye): 5.3477
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1271.6296
Zero-point vibrational energy (Hartree): 0.136467
Internal energy at 0 K (Hartree): -380.815852
Internal energy at 298.15 K (Hartree): -380.808129
Enthalpy at 298.15 K (Hartree): -380.807185
Free energy at 298.15 K (Hartree): -380.848146
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1705.909571878
Atomization energy at 298.15 K (kcal/mol): -1716.173109082
Atomization enthalpy at 298.15 K (kcal/mol): -1725.65602509
Atomization free energy at 298.15 K (kcal/mol): -1589.930220953