Molecule SMILES: Cc1c(cncn1)C#C
Rotational constants A, B, C (GHz): 2.96276, 1.54033, 1.0198
Dipole moment mu (Debye): 2.2352
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1102.8906
Zero-point vibrational energy (Hartree): 0.113001
Internal energy at 0 K (Hartree): -379.702572
Internal energy at 298.15 K (Hartree): -379.694552
Enthalpy at 298.15 K (Hartree): -379.693608
Free energy at 298.15 K (Hartree): -379.735453
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1635.167972272
Atomization energy at 298.15 K (kcal/mol): -1643.468033815
Atomization enthalpy at 298.15 K (kcal/mol): -1651.764957813
Atomization free energy at 298.15 K (kcal/mol): -1532.927930902