Molecule SMILES: Cc1[nH]cc(n1)C#C
Rotational constants A, B, C (GHz): 6.4611, 1.33011, 1.11068
Dipole moment mu (Debye): 4.1539
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1026.7356
Zero-point vibrational energy (Hartree): 0.107373
Internal energy at 0 K (Hartree): -341.602777
Internal energy at 298.15 K (Hartree): -341.595221
Enthalpy at 298.15 K (Hartree): -341.594277
Free energy at 298.15 K (Hartree): -341.634701
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1476.393762565
Atomization energy at 298.15 K (kcal/mol): -1484.095808031
Atomization enthalpy at 298.15 K (kcal/mol): -1491.800363533
Atomization free energy at 298.15 K (kcal/mol): -1382.680313487