Molecule SMILES: Cc1nnn(n1)CC#C
Rotational constants A, B, C (GHz): 4.09128, 1.01412, 0.90106
Dipole moment mu (Debye): 2.3146
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1291.8895
Zero-point vibrational energy (Hartree): 0.111952
Internal energy at 0 K (Hartree): -412.943548
Internal energy at 298.15 K (Hartree): -412.934929
Enthalpy at 298.15 K (Hartree): -412.933985
Free energy at 298.15 K (Hartree): -412.978453
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1488.831618454
Atomization energy at 298.15 K (kcal/mol): -1496.754547088
Atomization enthalpy at 298.15 K (kcal/mol): -1505.051471086
Atomization free energy at 298.15 K (kcal/mol): -1387.245441462