Molecule SMILES: C#CCCc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.98095, 0.74053, 0.67952
Dipole moment mu (Debye): 3.4537
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1588.8105
Zero-point vibrational energy (Hartree): 0.136665
Internal energy at 0 K (Hartree): -380.881032
Internal energy at 298.15 K (Hartree): -380.872395
Enthalpy at 298.15 K (Hartree): -380.87145
Free energy at 298.15 K (Hartree): -380.916041
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1746.810608498
Atomization energy at 298.15 K (kcal/mol): -1756.500602476
Atomization enthalpy at 298.15 K (kcal/mol): -1765.982890975
Atomization free energy at 298.15 K (kcal/mol): -1632.5349445081