Molecule SMILES: CCc1cnc([nH]1)C#C
Rotational constants A, B, C (GHz): 4.09252, 0.95703, 0.8144
Dipole moment mu (Debye): 3.9273
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1409.35
Zero-point vibrational energy (Hartree): 0.136261
Internal energy at 0 K (Hartree): -380.888374
Internal energy at 298.15 K (Hartree): -380.87962
Enthalpy at 298.15 K (Hartree): -380.878675
Free energy at 298.15 K (Hartree): -380.922346
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1751.417779576
Atomization energy at 298.15 K (kcal/mol): -1761.034355001
Atomization enthalpy at 298.15 K (kcal/mol): -1770.5166435
Atomization free energy at 298.15 K (kcal/mol): -1636.491388753