Molecule SMILES: C#Cc1cc2n(n1)CC2
Rotational constants A, B, C (GHz): 6.60836, 1.05338, 0.9192
Dipole moment mu (Debye): 3.6399
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1218.2407
Zero-point vibrational energy (Hartree): 0.113997
Internal energy at 0 K (Hartree): -379.624352
Internal energy at 298.15 K (Hartree): -379.616942
Enthalpy at 298.15 K (Hartree): -379.615998
Free energy at 298.15 K (Hartree): -379.656397
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1586.084218292
Atomization energy at 298.15 K (kcal/mol): -1594.767060325
Atomization enthalpy at 298.15 K (kcal/mol): -1603.063984323
Atomization free energy at 298.15 K (kcal/mol): -1483.3195793981