Molecule SMILES: N#CC1C2C3CCN2C13
Rotational constants A, B, C (GHz): 4.90831, 1.22209, 1.11333
Dipole moment mu (Debye): 3.721
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1085.7888
Zero-point vibrational energy (Hartree): 0.138834
Internal energy at 0 K (Hartree): -380.827017
Internal energy at 298.15 K (Hartree): -380.820262
Enthalpy at 298.15 K (Hartree): -380.819317
Free energy at 298.15 K (Hartree): -380.858184
Heat capacity at 298.15 K (cal/mol K): 26.979
Atomization energy at 0 K (kcal/mol): -1712.915709863
Atomization energy at 298.15 K (kcal/mol): -1723.7866757791
Atomization enthalpy at 298.15 K (kcal/mol): -1733.268964278
Atomization free energy at 298.15 K (kcal/mol): -1596.229156295