Molecule SMILES: CCc1c(n[nH]n1)C#C
Rotational constants A, B, C (GHz): 1.90711, 1.82274, 0.99803
Dipole moment mu (Debye): 0.6296
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1167.6151
Zero-point vibrational energy (Hartree): 0.124928
Internal energy at 0 K (Hartree): -396.913133
Internal energy at 298.15 K (Hartree): -396.904607
Enthalpy at 298.15 K (Hartree): -396.903662
Free energy at 298.15 K (Hartree): -396.947122
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1618.350103563
Atomization energy at 298.15 K (kcal/mol): -1627.220570787
Atomization enthalpy at 298.15 K (kcal/mol): -1636.109863281
Atomization free energy at 298.15 K (kcal/mol): -1509.81175436