Molecule SMILES: C#CCC1=CCC2NC12
Rotational constants A, B, C (GHz): 3.55894, 1.076, 0.95699
Dipole moment mu (Debye): 1.1368
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1269.6817
Zero-point vibrational energy (Hartree): 0.147959
Internal energy at 0 K (Hartree): -364.760057
Internal energy at 298.15 K (Hartree): -364.751906
Enthalpy at 298.15 K (Hartree): -364.750962
Free energy at 298.15 K (Hartree): -364.793162
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1819.5018785671
Atomization energy at 298.15 K (kcal/mol): -1830.3860221721
Atomization enthalpy at 298.15 K (kcal/mol): -1840.461934185
Atomization free energy at 298.15 K (kcal/mol): -1697.6540634741