Molecule SMILES: CCc1c(nc[nH]1)C#C
Rotational constants A, B, C (GHz): 2.01418, 1.6334, 0.95437
Dipole moment mu (Debye): 4.3399
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1225.2074
Zero-point vibrational energy (Hartree): 0.136246
Internal energy at 0 K (Hartree): -380.889113
Internal energy at 298.15 K (Hartree): -380.880332
Enthalpy at 298.15 K (Hartree): -380.879388
Free energy at 298.15 K (Hartree): -380.923318
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1751.881508727
Atomization energy at 298.15 K (kcal/mol): -1761.4811414091
Atomization enthalpy at 298.15 K (kcal/mol): -1770.964057417
Atomization free energy at 298.15 K (kcal/mol): -1637.101327501