Molecule SMILES: N#CC#CC1C2CN1C2
Rotational constants A, B, C (GHz): 7.0917, 0.7261, 0.71244
Dipole moment mu (Debye): 5.3332
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1532.5008
Zero-point vibrational energy (Hartree): 0.11403
Internal energy at 0 K (Hartree): -379.570221
Internal energy at 298.15 K (Hartree): -379.562796
Enthalpy at 298.15 K (Hartree): -379.561852
Free energy at 298.15 K (Hartree): -379.602834
Heat capacity at 298.15 K (cal/mol K): 27.686
Atomization energy at 0 K (kcal/mol): -1552.116528613
Atomization energy at 298.15 K (kcal/mol): -1560.7899580111
Atomization enthalpy at 298.15 K (kcal/mol): -1569.086882009
Atomization free energy at 298.15 K (kcal/mol): -1449.708314831