Molecule SMILES: C#CCC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.1292, 1.07782, 0.93707
Dipole moment mu (Debye): 1.9888
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1251.8853
Zero-point vibrational energy (Hartree): 0.148197
Internal energy at 0 K (Hartree): -364.756063
Internal energy at 298.15 K (Hartree): -364.748038
Enthalpy at 298.15 K (Hartree): -364.747093
Free energy at 298.15 K (Hartree): -364.788859
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1816.995607621
Atomization energy at 298.15 K (kcal/mol): -1827.9588173601
Atomization enthalpy at 298.15 K (kcal/mol): -1838.034101864
Atomization free energy at 298.15 K (kcal/mol): -1694.9538922471