Molecule SMILES: CC#CCc1cnc[nH]1
Rotational constants A, B, C (GHz): 4.62987, 0.80963, 0.71161
Dipole moment mu (Debye): 4.1325
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1569.9179
Zero-point vibrational energy (Hartree): 0.136843
Internal energy at 0 K (Hartree): -380.888253
Internal energy at 298.15 K (Hartree): -380.879248
Enthalpy at 298.15 K (Hartree): -380.878304
Free energy at 298.15 K (Hartree): -380.92419
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1751.3418509871
Atomization energy at 298.15 K (kcal/mol): -1760.8009216531
Atomization enthalpy at 298.15 K (kcal/mol): -1770.283837661
Atomization free energy at 298.15 K (kcal/mol): -1637.6485153491