Molecule SMILES: C#CC#Cc1nnon1
Rotational constants A, B, C (GHz): 10.19689, 0.68786, 0.64439
Dipole moment mu (Debye): 3.1357
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1556.621
Zero-point vibrational energy (Hartree): 0.052575
Internal energy at 0 K (Hartree): -430.349414
Internal energy at 298.15 K (Hartree): -430.342149
Enthalpy at 298.15 K (Hartree): -430.341205
Free energy at 298.15 K (Hartree): -430.381871
Heat capacity at 298.15 K (cal/mol K): 25.704
Atomization energy at 0 K (kcal/mol): -1128.9633645711
Atomization energy at 298.15 K (kcal/mol): -1133.2931766711
Atomization enthalpy at 298.15 K (kcal/mol): -1138.6251206441
Atomization free energy at 298.15 K (kcal/mol): -1059.3205332241