Molecule SMILES: CC(C#C)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.1956, 1.23759, 0.95524
Dipole moment mu (Debye): 2.6061
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1217.2356
Zero-point vibrational energy (Hartree): 0.136695
Internal energy at 0 K (Hartree): -380.861444
Internal energy at 298.15 K (Hartree): -380.852887
Enthalpy at 298.15 K (Hartree): -380.851943
Free energy at 298.15 K (Hartree): -380.895547
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1734.5189622061
Atomization energy at 298.15 K (kcal/mol): -1744.2591569041
Atomization enthalpy at 298.15 K (kcal/mol): -1753.742072912
Atomization free energy at 298.15 K (kcal/mol): -1619.6747750621