Molecule SMILES: N#CC1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.16206, 1.41341, 1.09887
Dipole moment mu (Debye): 5.094
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1093.5241
Zero-point vibrational energy (Hartree): 0.13876
Internal energy at 0 K (Hartree): -380.871926
Internal energy at 298.15 K (Hartree): -380.864443
Enthalpy at 298.15 K (Hartree): -380.863499
Free energy at 298.15 K (Hartree): -380.904117
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1741.096511544
Atomization energy at 298.15 K (kcal/mol): -1751.5106509081
Atomization enthalpy at 298.15 K (kcal/mol): -1760.993566916
Atomization free energy at 298.15 K (kcal/mol): -1625.052527192