Molecule SMILES: CC#Cc1ncon1
Rotational constants A, B, C (GHz): 9.50798, 1.0244, 0.93014
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1180.2129
Zero-point vibrational energy (Hartree): 0.083748
Internal energy at 0 K (Hartree): -377.497399
Internal energy at 298.15 K (Hartree): -377.49011
Enthalpy at 298.15 K (Hartree): -377.489166
Free energy at 298.15 K (Hartree): -377.531871
Heat capacity at 298.15 K (cal/mol K): 24.26
Atomization energy at 0 K (kcal/mol): -1273.934886314
Atomization energy at 298.15 K (kcal/mol): -1280.0267436861
Atomization enthalpy at 298.15 K (kcal/mol): -1286.545307178
Atomization free energy at 298.15 K (kcal/mol): -1194.9352682681