Molecule SMILES: C#CCN1CC2NC2C1
Rotational constants A, B, C (GHz): 3.94684, 1.07044, 1.00527
Dipole moment mu (Debye): 2.3185
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1235.1717
Zero-point vibrational energy (Hartree): 0.160225
Internal energy at 0 K (Hartree): -381.9969
Internal energy at 298.15 K (Hartree): -381.988628
Enthalpy at 298.15 K (Hartree): -381.987684
Free energy at 298.15 K (Hartree): -382.030057
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1819.176201396
Atomization energy at 298.15 K (kcal/mol): -1830.8723416471
Atomization enthalpy at 298.15 K (kcal/mol): -1841.541249665
Atomization free energy at 298.15 K (kcal/mol): -1690.367428966