Molecule SMILES: CC#CCn1cncn1
Rotational constants A, B, C (GHz): 5.24267, 0.81498, 0.71158
Dipole moment mu (Debye): 4.0158
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1541.8541
Zero-point vibrational energy (Hartree): 0.125268
Internal energy at 0 K (Hartree): -396.926238
Internal energy at 298.15 K (Hartree): -396.917409
Enthalpy at 298.15 K (Hartree): -396.916465
Free energy at 298.15 K (Hartree): -396.9633
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1626.573609008
Atomization energy at 298.15 K (kcal/mol): -1635.2539410051
Atomization enthalpy at 298.15 K (kcal/mol): -1644.143861008
Atomization free energy at 298.15 K (kcal/mol): -1519.963594962