Molecule SMILES: N#CCC1CC2NC12
Rotational constants A, B, C (GHz): 5.65901, 1.24709, 1.15438
Dipole moment mu (Debye): 5.2852
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1024.7384
Zero-point vibrational energy (Hartree): 0.132
Internal energy at 0 K (Hartree): -342.753744
Internal energy at 298.15 K (Hartree): -342.746589
Enthalpy at 298.15 K (Hartree): -342.745645
Free energy at 298.15 K (Hartree): -342.785583
Heat capacity at 298.15 K (cal/mol K): 26.738
Atomization energy at 0 K (kcal/mol): -1570.784293854
Atomization energy at 298.15 K (kcal/mol): -1580.515075917
Atomization enthalpy at 298.15 K (kcal/mol): -1589.405623429
Atomization free energy at 298.15 K (kcal/mol): -1463.646544739